 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Cis_Neu_CuCl.com
 Output=ala_RR_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-6355.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=      6357.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  1 09:49:03 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------
 Alanine_RR_Cis_Neu_CuCl
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.58477  -0.30742  -1.15498 
 C                    -2.7474    0.77365  -0.10271 
 C                    -4.06419   0.69552   0.66185 
 H                    -4.08672   1.48917   1.40013 
 H                    -4.16682  -0.2587    1.16984 
 H                    -4.92413   0.83859   0.015 
 N                    -1.5736    0.72129   0.77779 
 H                    -2.70809   1.71113  -0.65495 
 H                    -1.28076   1.65776   1.04056 
 H                    -1.79907   0.22873   1.63201 
 O                    -3.57184  -0.58048  -1.96209 
 H                    -4.3628   -0.0634   -1.79589 
 O                    -1.5344   -0.9097   -1.2958 
 Cu                   -0.03927  -0.32527  -0.04751 
 Cl                   -0.08643  -2.25821   1.49232 
 C                     2.41059  -0.35988  -1.31028 
 C                     2.60171   0.83866  -0.41755 
 C                     2.58411   2.11482  -1.25656 
 H                     2.76874   2.96706  -0.61163 
 H                     1.62167   2.24569  -1.74279 
 H                     3.35901   2.08327  -2.0135 
 N                     1.52395   0.82454   0.5789 
 H                     3.57136   0.73909   0.0615 
 H                     1.86138   0.41385   1.44833 
 H                     1.21402   1.76599   0.79352 
 O                     3.42789  -0.64785  -2.06705 
 H                     3.23576  -1.40416  -2.63247 
 O                     1.36785  -0.99781  -1.33703 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Thu Jul  1 09:49:03 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5174         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.304          calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.219          calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5247         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4683         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0888         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0859         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0855         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0158         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0115         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0324         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9595         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                2.0335         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                2.4718         calculate D2E/DX2 analytically  !
 ! R16   R(14,22)                2.0391         calculate D2E/DX2 analytically  !
 ! R17   R(14,28)                2.0236         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                1.5066         calculate D2E/DX2 analytically  !
 ! R19   R(16,26)                1.3002         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                1.2227         calculate D2E/DX2 analytically  !
 ! R21   R(17,18)                1.5274         calculate D2E/DX2 analytically  !
 ! R22   R(17,22)                1.4679         calculate D2E/DX2 analytically  !
 ! R23   R(17,23)                1.0861         calculate D2E/DX2 analytically  !
 ! R24   R(18,19)                1.0846         calculate D2E/DX2 analytically  !
 ! R25   R(18,20)                1.0862         calculate D2E/DX2 analytically  !
 ! R26   R(18,21)                1.0837         calculate D2E/DX2 analytically  !
 ! R27   R(22,24)                1.019          calculate D2E/DX2 analytically  !
 ! R28   R(22,25)                1.0141         calculate D2E/DX2 analytically  !
 ! R29   R(26,27)                0.9636         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.822          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.6341         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.5102         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.8166         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.7448         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.9426         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              112.8239         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.2481         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.8192         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.7785         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.1771         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              112.2476         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.8292         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              107.0274         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.6454         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.6545         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.2185         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             112.2333         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             107.1419         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             111.2321         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            105.0972         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.8256         calculate D2E/DX2 analytically  !
 ! A23   A(1,13,14)            114.8749         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,13)             80.9208         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,15)             97.7768         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,22)             99.4182         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,28)            162.7146         calculate D2E/DX2 analytically  !
 ! A28   A(13,14,15)            98.2584         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,22)           156.1021         calculate D2E/DX2 analytically  !
 ! A30   A(13,14,28)            91.4075         calculate D2E/DX2 analytically  !
 ! A31   A(15,14,22)           105.3198         calculate D2E/DX2 analytically  !
 ! A32   A(15,14,28)            98.6469         calculate D2E/DX2 analytically  !
 ! A33   A(22,14,28)            81.3787         calculate D2E/DX2 analytically  !
 ! A34   A(17,16,26)           114.949          calculate D2E/DX2 analytically  !
 ! A35   A(17,16,28)           122.4247         calculate D2E/DX2 analytically  !
 ! A36   A(26,16,28)           122.6137         calculate D2E/DX2 analytically  !
 ! A37   A(16,17,18)           109.7379         calculate D2E/DX2 analytically  !
 ! A38   A(16,17,22)           107.544          calculate D2E/DX2 analytically  !
 ! A39   A(16,17,23)           107.5578         calculate D2E/DX2 analytically  !
 ! A40   A(18,17,22)           111.8683         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,23)           109.2187         calculate D2E/DX2 analytically  !
 ! A42   A(22,17,23)           110.806          calculate D2E/DX2 analytically  !
 ! A43   A(17,18,19)           109.1434         calculate D2E/DX2 analytically  !
 ! A44   A(17,18,20)           110.9024         calculate D2E/DX2 analytically  !
 ! A45   A(17,18,21)           110.5559         calculate D2E/DX2 analytically  !
 ! A46   A(19,18,20)           108.8046         calculate D2E/DX2 analytically  !
 ! A47   A(19,18,21)           108.4506         calculate D2E/DX2 analytically  !
 ! A48   A(20,18,21)           108.9301         calculate D2E/DX2 analytically  !
 ! A49   A(14,22,17)           111.0851         calculate D2E/DX2 analytically  !
 ! A50   A(14,22,24)           106.7794         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,25)           110.7437         calculate D2E/DX2 analytically  !
 ! A52   A(17,22,24)           109.8725         calculate D2E/DX2 analytically  !
 ! A53   A(17,22,25)           111.0463         calculate D2E/DX2 analytically  !
 ! A54   A(24,22,25)           107.1439         calculate D2E/DX2 analytically  !
 ! A55   A(16,26,27)           111.0598         calculate D2E/DX2 analytically  !
 ! A56   A(14,28,16)           113.9327         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            45.6389         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           171.5435         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -73.7514         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -136.5031         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -10.5985         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           104.1066         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -1.6227         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)        -179.5473         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)           -1.1305         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)         176.7548         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            178.9749         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             59.153          calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -62.7793         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             55.7989         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -64.023          calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            174.0446         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            -64.11           calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            176.0681         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)             54.1357         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            141.5382         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)          -100.1349         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)            16.6346         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)            -91.9724         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)            26.3545         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)           143.1239         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)             28.7557         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)           147.0826         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)           -96.148          calculate D2E/DX2 analytically  !
 ! D29   D(2,7,14,13)          -14.2454         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,14,15)         -111.4253         calculate D2E/DX2 analytically  !
 ! D31   D(2,7,14,22)          141.5396         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,28)           50.2991         calculate D2E/DX2 analytically  !
 ! D33   D(9,7,14,13)         -138.8303         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,14,15)          123.9897         calculate D2E/DX2 analytically  !
 ! D35   D(9,7,14,22)           16.9547         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,28)          -74.2858         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,14,13)         105.555          calculate D2E/DX2 analytically  !
 ! D38   D(10,7,14,15)           8.375          calculate D2E/DX2 analytically  !
 ! D39   D(10,7,14,22)         -98.66           calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,28)         170.0995         calculate D2E/DX2 analytically  !
 ! D41   D(1,13,14,7)            8.7236         calculate D2E/DX2 analytically  !
 ! D42   D(1,13,14,15)         105.3429         calculate D2E/DX2 analytically  !
 ! D43   D(1,13,14,22)         -84.0516         calculate D2E/DX2 analytically  !
 ! D44   D(1,13,14,28)        -155.7094         calculate D2E/DX2 analytically  !
 ! D45   D(7,14,22,17)        -146.3388         calculate D2E/DX2 analytically  !
 ! D46   D(7,14,22,24)          93.8739         calculate D2E/DX2 analytically  !
 ! D47   D(7,14,22,25)         -22.4486         calculate D2E/DX2 analytically  !
 ! D48   D(13,14,22,17)        -57.5129         calculate D2E/DX2 analytically  !
 ! D49   D(13,14,22,24)       -177.3002         calculate D2E/DX2 analytically  !
 ! D50   D(13,14,22,25)         66.3773         calculate D2E/DX2 analytically  !
 ! D51   D(15,14,22,17)        112.8452         calculate D2E/DX2 analytically  !
 ! D52   D(15,14,22,24)         -6.9421         calculate D2E/DX2 analytically  !
 ! D53   D(15,14,22,25)       -123.2646         calculate D2E/DX2 analytically  !
 ! D54   D(28,14,22,17)         16.1762         calculate D2E/DX2 analytically  !
 ! D55   D(28,14,22,24)       -103.6111         calculate D2E/DX2 analytically  !
 ! D56   D(28,14,22,25)        140.0664         calculate D2E/DX2 analytically  !
 ! D57   D(7,14,28,16)          85.5522         calculate D2E/DX2 analytically  !
 ! D58   D(13,14,28,16)        148.6621         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,28,16)       -112.7649         calculate D2E/DX2 analytically  !
 ! D60   D(22,14,28,16)         -8.4505         calculate D2E/DX2 analytically  !
 ! D61   D(26,16,17,18)         71.6898         calculate D2E/DX2 analytically  !
 ! D62   D(26,16,17,22)       -166.4087         calculate D2E/DX2 analytically  !
 ! D63   D(26,16,17,23)        -47.0177         calculate D2E/DX2 analytically  !
 ! D64   D(28,16,17,18)       -107.054          calculate D2E/DX2 analytically  !
 ! D65   D(28,16,17,22)         14.8475         calculate D2E/DX2 analytically  !
 ! D66   D(28,16,17,23)        134.2386         calculate D2E/DX2 analytically  !
 ! D67   D(17,16,26,27)       -178.2368         calculate D2E/DX2 analytically  !
 ! D68   D(28,16,26,27)          0.5043         calculate D2E/DX2 analytically  !
 ! D69   D(17,16,28,14)         -1.5046         calculate D2E/DX2 analytically  !
 ! D70   D(26,16,28,14)        179.8477         calculate D2E/DX2 analytically  !
 ! D71   D(16,17,18,19)       -177.37           calculate D2E/DX2 analytically  !
 ! D72   D(16,17,18,20)         62.774          calculate D2E/DX2 analytically  !
 ! D73   D(16,17,18,21)        -58.1631         calculate D2E/DX2 analytically  !
 ! D74   D(22,17,18,19)         63.3491         calculate D2E/DX2 analytically  !
 ! D75   D(22,17,18,20)        -56.5068         calculate D2E/DX2 analytically  !
 ! D76   D(22,17,18,21)       -177.4439         calculate D2E/DX2 analytically  !
 ! D77   D(23,17,18,19)        -59.6927         calculate D2E/DX2 analytically  !
 ! D78   D(23,17,18,20)       -179.5486         calculate D2E/DX2 analytically  !
 ! D79   D(23,17,18,21)         59.5143         calculate D2E/DX2 analytically  !
 ! D80   D(16,17,22,14)        -19.9488         calculate D2E/DX2 analytically  !
 ! D81   D(16,17,22,24)         97.979          calculate D2E/DX2 analytically  !
 ! D82   D(16,17,22,25)       -143.6664         calculate D2E/DX2 analytically  !
 ! D83   D(18,17,22,14)        100.6179         calculate D2E/DX2 analytically  !
 ! D84   D(18,17,22,24)       -141.4542         calculate D2E/DX2 analytically  !
 ! D85   D(18,17,22,25)        -23.0997         calculate D2E/DX2 analytically  !
 ! D86   D(23,17,22,14)       -137.2447         calculate D2E/DX2 analytically  !
 ! D87   D(23,17,22,24)        -19.3168         calculate D2E/DX2 analytically  !
 ! D88   D(23,17,22,25)         99.0377         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 09:49:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584770   -0.307420   -1.154980
      2          6           0       -2.747400    0.773650   -0.102710
      3          6           0       -4.064190    0.695520    0.661850
      4          1           0       -4.086720    1.489170    1.400130
      5          1           0       -4.166820   -0.258700    1.169840
      6          1           0       -4.924130    0.838590    0.015000
      7          7           0       -1.573600    0.721290    0.777790
      8          1           0       -2.708090    1.711130   -0.654950
      9          1           0       -1.280760    1.657760    1.040560
     10          1           0       -1.799070    0.228730    1.632010
     11          8           0       -3.571840   -0.580480   -1.962090
     12          1           0       -4.362800   -0.063400   -1.795890
     13          8           0       -1.534400   -0.909700   -1.295800
     14         29           0       -0.039270   -0.325270   -0.047510
     15         17           0       -0.086430   -2.258210    1.492320
     16          6           0        2.410590   -0.359880   -1.310280
     17          6           0        2.601710    0.838660   -0.417550
     18          6           0        2.584110    2.114820   -1.256560
     19          1           0        2.768740    2.967060   -0.611630
     20          1           0        1.621670    2.245690   -1.742790
     21          1           0        3.359010    2.083270   -2.013500
     22          7           0        1.523950    0.824540    0.578900
     23          1           0        3.571360    0.739090    0.061500
     24          1           0        1.861380    0.413850    1.448330
     25          1           0        1.214020    1.765990    0.793520
     26          8           0        3.427890   -0.647850   -2.067050
     27          1           0        3.235760   -1.404160   -2.632470
     28          8           0        1.367850   -0.997810   -1.337030
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517377   0.000000
     3  C    2.548616   1.524661   0.000000
     4  H    3.465859   2.136416   1.084180   0.000000
     5  H    2.812480   2.167921   1.085874   1.764794   0.000000
     6  H    2.855661   2.180877   1.085532   1.744447   1.763865
     7  N    2.411702   1.468274   2.493420   2.700503   2.799799
     8  H    2.083214   1.088753   2.145794   2.484601   3.055811
     9  H    3.222231   2.059065   2.969311   2.833924   3.466825
    10  H    2.944842   2.050737   2.507962   2.622178   2.461185
    11  O    1.303954   2.443494   2.958994   3.981592   3.204142
    12  H    1.905703   2.485363   2.589520   3.563880   2.978608
    13  O    1.218954   2.393428   3.578961   4.420063   3.665081
    14  Cu   2.776037   2.923122   4.212503   4.665802   4.303840
    15  Cl   4.129828   4.337863   5.023622   5.482123   4.555394
    16  C    4.998049   5.417377   6.850251   7.278760   7.030189
    17  C    5.362544   5.358762   6.754244   6.961481   7.038253
    18  C    5.709193   5.617393   7.063611   7.207594   7.556194
    19  H    6.299009   5.958007   7.312358   7.295798   7.853735
    20  H    4.955606   4.893418   6.365086   6.560182   6.947086
    21  H    6.463821   6.531039   8.011694   8.212473   8.500388
    22  N    4.601006   4.325692   5.590245   5.709270   5.823013
    23  H    6.361835   6.320988   7.659239   7.810297   7.880573
    24  H    5.202471   4.876067   5.984168   6.044711   6.071991
    25  H    4.746208   4.181006   5.387276   5.342513   5.761460
    26  O    6.090964   6.634267   8.085963   8.547371   8.264897
    27  H    6.104456   6.851332   8.279521   8.846012   8.400466
    28  O    4.016589   4.647246   6.030750   6.590102   6.120723
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438264   0.000000
     8  H    2.474064   2.078363   0.000000
     9  H    3.872591   1.015765   2.216951   0.000000
    10  H    3.571085   1.011506   2.872980   1.631130   0.000000
    11  O    2.784122   3.632425   2.775996   4.390293   4.088409
    12  H    2.099524   3.875462   2.681187   4.528445   4.290519
    13  O    4.032987   2.638454   2.942276   3.480627   3.152482
    14  Cu   5.021985   2.032382   3.411526   2.580233   2.494915
    15  Cl   5.930935   3.405826   5.219150   4.118899   3.022833
    16  C    7.549226   4.626309   5.560524   4.819065   5.169601
    17  C    7.538260   4.344632   5.386236   4.227361   4.892809
    18  C    7.721353   4.833949   5.341562   4.519169   5.577942
    19  H    8.006454   5.082311   5.619155   4.565353   5.779036
    20  H    6.922229   4.345903   4.496218   4.064086   5.211417
    21  H    8.618263   5.828973   6.228471   5.570979   6.582921
    22  N    6.472705   3.105645   4.496509   2.962057   3.536452
    23  H    8.496200   5.194613   6.394502   5.034440   5.618584
    24  H    6.948236   3.513293   5.194880   3.403914   3.669728
    25  H    6.256441   2.976990   4.181390   2.509317   3.484960
    26  O    8.735026   5.914606   6.723769   6.094626   6.463169
    27  H    8.866952   6.267165   6.996068   6.577648   6.797178
    28  O    6.692486   4.009975   4.941344   4.440734   4.510985
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959485   0.000000
    13  O    2.168753   2.994355   0.000000
    14  Cu   4.026140   4.671008   2.033519   0.000000
    15  Cl   5.186117   5.823818   3.418875   2.471752   0.000000
    16  C    6.021876   6.797244   3.983147   2.756374   4.206344
    17  C    6.520144   7.156671   4.575532   2.909714   4.523749
    18  C    6.757080   7.300348   5.109930   3.781265   5.814767
    19  H    7.389975   7.838688   5.832184   4.363781   6.315224
    20  H    5.916745   6.414717   4.485205   3.498933   5.802470
    21  H    7.425287   8.017599   5.780867   4.605919   6.558222
    22  N    5.864963   6.409516   3.984419   2.039144   3.595971
    23  H    7.540656   8.188088   5.534398   3.765819   4.940696
    24  H    6.491497   7.035137   4.562166   2.529092   3.306933
    25  H    6.000314   6.415032   4.367881   2.579038   4.286453
    26  O    7.000841   7.817286   5.028689   4.025394   5.254790
    27  H    6.889940   7.761161   4.978514   4.309506   5.364722
    28  O    4.996539   5.824433   2.903880   2.023650   3.421807
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506649   0.000000
    18  C    2.481358   1.527361   0.000000
    19  H    3.418320   2.143747   1.084590   0.000000
    20  H    2.756529   2.167135   1.086203   1.765125   0.000000
    21  H    2.713485   2.160929   1.083708   1.759188   1.765790
    22  N    2.399580   1.467882   2.481466   2.749046   2.723869
    23  H    2.106396   1.086105   2.145828   2.461941   3.053948
    24  H    2.917228   2.051843   3.275983   3.403765   3.687322
    25  H    3.221347   2.062114   2.490313   2.415403   2.613266
    26  O    1.300203   2.369206   3.000201   3.952253   3.426390
    27  H    1.876063   3.215296   3.834188   4.838333   4.088792
    28  O    1.222693   2.395929   3.342788   4.267188   3.278621
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416487   0.000000
    23  H    2.481439   2.113502   0.000000
    24  H    4.124818   1.019036   2.225558   0.000000
    25  H    3.546972   1.014123   2.673468   1.635889   0.000000
    26  O    2.732513   3.576866   2.544585   3.992375   4.348644
    27  H    3.544077   4.267352   3.458847   4.674078   5.086717
    28  O    3.730333   2.648795   3.134990   3.161422   3.493064
                   26         27         28
    26  O    0.000000
    27  H    0.963649   0.000000
    28  O    2.213406   2.309193   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.290682   -0.718057    0.940488
      2          6           0       -2.551019   -0.932466   -0.538933
      3          6           0       -3.963990   -0.561639   -0.975502
      4          1           0       -4.054509   -0.728301   -2.042964
      5          1           0       -4.178758    0.481605   -0.764219
      6          1           0       -4.717788   -1.175808   -0.492837
      7          7           0       -1.515444   -0.206957   -1.285290
      8          1           0       -2.393434   -1.997610   -0.700234
      9          1           0       -1.221159   -0.738994   -2.098994
     10          1           0       -1.879768    0.674769   -1.621401
     11          8           0       -3.166198   -1.122207    1.818230
     12          1           0       -3.949002   -1.519046    1.430482
     13          8           0       -1.258593   -0.207641    1.340632
     14         29           0        0.071511    0.287326   -0.115745
     15         17           0       -0.276020    2.734454   -0.097193
     16          6           0        2.670017   -0.164178    0.685197
     17          6           0        2.787116   -0.525140   -0.772879
     18          6           0        2.943500   -2.037438   -0.918935
     19          1           0        3.073550   -2.281930   -1.967575
     20          1           0        2.065298   -2.555771   -0.544864
     21          1           0        3.814534   -2.384168   -0.375334
     22          7           0        1.580969   -0.032377   -1.448950
     23          1           0        3.674838   -0.034724   -1.161551
     24          1           0        1.774941    0.863518   -1.894124
     25          1           0        1.285966   -0.671350   -2.179110
     26          8           0        3.769471   -0.281557    1.369265
     27          1           0        3.625117   -0.063777    2.296817
     28          8           0        1.614117    0.189190    1.190354
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7643366      0.3260792      0.3022160
 Leave Link  202 at Thu Jul  1 09:49:04 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.6515072768 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2216
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.05%
 GePol: Cavity surface area                          =    298.497 Ang**2
 GePol: Cavity volume                                =    306.414 Ang**3
 Leave Link  301 at Thu Jul  1 09:49:04 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.09D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 09:49:05 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 09:49:05 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04645168742    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  1 09:49:07 2021, MaxMem=  4294967296 cpu:        30.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14731968.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2189.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.29D-15 for   1967     18.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2185.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.85D-13 for   1854   1794.
 E= -2745.29763107083    
 DIIS: error= 9.77D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.29763107083     IErMin= 1 ErrMin= 9.77D-02
 ErrMax= 9.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D+01 BMatP= 1.88D+01
 IDIUse=3 WtCom= 2.32D-02 WtEn= 9.77D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.125 Goal=   None    Shift=    0.000
 Gap=     1.132 Goal=   None    Shift=    0.000
 GapD=    0.125 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=4.81D-01 MaxDP=7.11D+01              OVMax= 9.25D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.44D-02    CP:  1.51D+00
 E= -2746.30028242386     Delta-E=       -1.002651353033 Rises=F Damp=T
 DIIS: error= 3.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.30028242386     IErMin= 2 ErrMin= 3.58D-02
 ErrMax= 3.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D+00 BMatP= 1.88D+01
 IDIUse=3 WtCom= 6.42D-01 WtEn= 3.58D-01
 Coeff-Com: -0.436D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.280D+00 0.128D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.047 Goal=   None    Shift=    0.000
 RMSDP=2.26D-01 MaxDP=3.27D+01 DE=-1.00D+00 OVMax= 7.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.78D-02    CP:  3.46D-01  1.59D-01
 E= -2747.01764881891     Delta-E=       -0.717366395054 Rises=F Damp=F
 DIIS: error= 4.79D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.01764881891     IErMin= 2 ErrMin= 3.58D-02
 ErrMax= 4.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D+00 BMatP= 2.33D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.236D+00 0.383D-02 0.761D+00
 Coeff:      0.236D+00 0.383D-02 0.761D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.146 Goal=   None    Shift=    0.000
 RMSDP=5.58D-02 MaxDP=8.56D+00 DE=-7.17D-01 OVMax= 4.92D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.23D-02    CP:  5.98D-01 -1.08D-01  7.29D-01
 E= -2747.35810822451     Delta-E=       -0.340459405597 Rises=F Damp=F
 DIIS: error= 3.54D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.35810822451     IErMin= 4 ErrMin= 3.54D-02
 ErrMax= 3.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D+00 BMatP= 2.33D+00
 IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01
 Coeff-Com: -0.131D+00 0.267D+00 0.298D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.315D+00 0.685D+00
 Coeff:     -0.846D-01 0.173D+00 0.304D+00 0.608D+00
 Gap=     0.439 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.25D-02 MaxDP=5.66D+00 DE=-3.40D-01 OVMax= 7.70D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.30D-03    CP:  3.77D-01 -8.67D-02  9.83D-01  6.49D-01
 E= -2747.57105480528     Delta-E=       -0.212946580771 Rises=F Damp=F
 DIIS: error= 4.80D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57105480528     IErMin= 5 ErrMin= 4.80D-03
 ErrMax= 4.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-02 BMatP= 2.33D+00
 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02
 Coeff-Com: -0.908D-01 0.123D+00 0.387D-01 0.263D+00 0.665D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.864D-01 0.118D+00 0.368D-01 0.251D+00 0.682D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=4.67D-03 MaxDP=8.97D-01 DE=-2.13D-01 OVMax= 6.28D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.18D-03    CP:  3.95D-01 -9.79D-02  9.90D-01  7.44D-01  9.26D-01
 E= -2747.58449660136     Delta-E=       -0.013441796083 Rises=F Damp=F
 DIIS: error= 1.70D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58449660136     IErMin= 6 ErrMin= 1.70D-03
 ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-03 BMatP= 6.98D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
 Coeff-Com: -0.233D-01 0.419D-01-0.256D-01-0.228D-01 0.181D+00 0.848D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.229D-01 0.412D-01-0.252D-01-0.224D-01 0.178D+00 0.851D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.269 Goal=   None    Shift=    0.000
 RMSDP=2.56D-03 MaxDP=3.80D-01 DE=-1.34D-02 OVMax= 2.28D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.64D-04    CP:  3.83D-01 -9.22D-02  1.01D+00  7.28D-01  9.72D-01
                    CP:  1.34D+00
 E= -2747.58683773408     Delta-E=       -0.002341132718 Rises=F Damp=F
 DIIS: error= 9.60D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58683773408     IErMin= 7 ErrMin= 9.60D-04
 ErrMax= 9.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 8.57D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03
 Coeff-Com:  0.286D-02 0.369D-03-0.188D-01-0.497D-01-0.512D-01 0.390D+00
 Coeff-Com:  0.726D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.283D-02 0.366D-03-0.186D-01-0.493D-01-0.507D-01 0.387D+00
 Coeff:      0.729D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.06D-04 MaxDP=1.30D-01 DE=-2.34D-03 OVMax= 1.40D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.30D-04    CP:  3.81D-01 -9.10D-02  1.00D+00  7.25D-01  9.74D-01
                    CP:  1.53D+00  1.18D+00
 E= -2747.58751092530     Delta-E=       -0.000673191219 Rises=F Damp=F
 DIIS: error= 3.66D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58751092530     IErMin= 8 ErrMin= 3.66D-04
 ErrMax= 3.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.71D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03
 Coeff-Com:  0.220D-02-0.297D-02-0.177D-02-0.520D-02-0.447D-01-0.392D-01
 Coeff-Com:  0.193D+00 0.898D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.219D-02-0.296D-02-0.176D-02-0.518D-02-0.445D-01-0.391D-01
 Coeff:      0.193D+00 0.899D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.68D-04 MaxDP=5.70D-02 DE=-6.73D-04 OVMax= 8.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  3.80D-01 -9.17D-02  1.00D+00  7.27D-01  9.78D-01
                    CP:  1.60D+00  1.31D+00  1.20D+00
 E= -2747.58763001749     Delta-E=       -0.000119092192 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58763001749     IErMin= 9 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-05 BMatP= 1.89D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.537D-03 0.122D-02 0.249D-02 0.435D-02-0.116D-01-0.790D-01
 Coeff-Com: -0.443D-01 0.359D+00 0.768D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.536D-03 0.122D-02 0.249D-02 0.434D-02-0.116D-01-0.789D-01
 Coeff:     -0.443D-01 0.359D+00 0.769D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.87D-04 MaxDP=4.55D-02 DE=-1.19D-04 OVMax= 2.73D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.45D-05    CP:  3.79D-01 -9.10D-02  1.00D+00  7.23D-01  9.72D-01
                    CP:  1.62D+00  1.36D+00  1.28D+00  1.07D+00
 E= -2747.58765232674     Delta-E=       -0.000022309246 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58765232674     IErMin=10 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 6.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-03 0.629D-03 0.103D-02 0.384D-03 0.234D-02-0.107D-01
 Coeff-Com: -0.318D-01-0.561D-01 0.151D+00 0.944D+00
 Coeff:     -0.315D-03 0.629D-03 0.103D-02 0.384D-03 0.234D-02-0.107D-01
 Coeff:     -0.318D-01-0.561D-01 0.151D+00 0.944D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.91D-02 DE=-2.23D-05 OVMax= 8.77D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  3.78D-01 -9.08D-02  1.00D+00  7.21D-01  9.67D-01
                    CP:  1.62D+00  1.36D+00  1.27D+00  1.20D+00  1.48D+00
 E= -2747.58765543422     Delta-E=       -0.000003107481 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58765543422     IErMin=11 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 8.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-04-0.203D-03 0.131D-03-0.435D-03 0.312D-02 0.828D-02
 Coeff-Com: -0.469D-02-0.748D-01-0.745D-01 0.344D+00 0.799D+00
 Coeff:      0.711D-04-0.203D-03 0.131D-03-0.435D-03 0.312D-02 0.828D-02
 Coeff:     -0.469D-02-0.748D-01-0.745D-01 0.344D+00 0.799D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=6.09D-03 DE=-3.11D-06 OVMax= 3.24D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.09D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.65D-01
                    CP:  1.61D+00  1.36D+00  1.27D+00  1.22D+00  1.72D+00
                    CP:  1.29D+00
 E= -2747.58765599649     Delta-E=       -0.000000562270 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58765599649     IErMin=12 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-04-0.130D-03-0.796D-04-0.132D-03 0.738D-03 0.378D-02
 Coeff-Com:  0.289D-02-0.117D-01-0.444D-01-0.382D-01 0.237D+00 0.850D+00
 Coeff:      0.532D-04-0.130D-03-0.796D-04-0.132D-03 0.738D-03 0.378D-02
 Coeff:      0.289D-02-0.117D-01-0.444D-01-0.382D-01 0.237D+00 0.850D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.68D-03 DE=-5.62D-07 OVMax= 1.86D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.64D-01
                    CP:  1.61D+00  1.35D+00  1.26D+00  1.22D+00  1.81D+00
                    CP:  1.45D+00  1.24D+00
 E= -2747.58765619310     Delta-E=       -0.000000196610 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58765619310     IErMin=12 ErrMin= 1.13D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-05 0.113D-04-0.612D-04 0.563D-04-0.401D-03-0.385D-03
 Coeff-Com:  0.231D-02 0.129D-01 0.923D-04-0.958D-01-0.972D-01 0.321D+00
 Coeff-Com:  0.858D+00
 Coeff:     -0.596D-05 0.113D-04-0.612D-04 0.563D-04-0.401D-03-0.385D-03
 Coeff:      0.231D-02 0.129D-01 0.923D-04-0.958D-01-0.972D-01 0.321D+00
 Coeff:      0.858D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=8.92D-04 DE=-1.97D-07 OVMax= 1.88D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.64D-01
                    CP:  1.61D+00  1.35D+00  1.25D+00  1.21D+00  1.86D+00
                    CP:  1.55D+00  1.51D+00  1.26D+00
 E= -2747.58765633146     Delta-E=       -0.000000138361 Rises=F Damp=F
 DIIS: error= 9.89D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58765633146     IErMin=14 ErrMin= 9.89D-06
 ErrMax= 9.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-04 0.626D-04-0.709D-05 0.522D-04-0.319D-03-0.112D-02
 Coeff-Com: -0.158D-03 0.651D-02 0.138D-01-0.155D-01-0.101D+00-0.184D+00
 Coeff-Com:  0.247D+00 0.104D+01
 Coeff:     -0.269D-04 0.626D-04-0.709D-05 0.522D-04-0.319D-03-0.112D-02
 Coeff:     -0.158D-03 0.651D-02 0.138D-01-0.155D-01-0.101D+00-0.184D+00
 Coeff:      0.247D+00 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.49D-06 MaxDP=6.64D-04 DE=-1.38D-07 OVMax= 2.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.63D-01
                    CP:  1.61D+00  1.35D+00  1.25D+00  1.21D+00  1.89D+00
                    CP:  1.61D+00  1.71D+00  1.52D+00  2.07D+00
 E= -2747.58765645942     Delta-E=       -0.000000127956 Rises=F Damp=F
 DIIS: error= 8.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58765645942     IErMin=15 ErrMin= 8.57D-06
 ErrMax= 8.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 6.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-04-0.684D-04 0.693D-04 0.417D-05 0.324D-03-0.391D-05
 Coeff-Com: -0.223D-02-0.100D-01 0.944D-03 0.789D-01 0.880D-01-0.255D+00
 Coeff-Com: -0.739D+00-0.101D+00 0.194D+01
 Coeff:      0.282D-04-0.684D-04 0.693D-04 0.417D-05 0.324D-03-0.391D-05
 Coeff:     -0.223D-02-0.100D-01 0.944D-03 0.789D-01 0.880D-01-0.255D+00
 Coeff:     -0.739D+00-0.101D+00 0.194D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.95D-06 MaxDP=9.65D-04 DE=-1.28D-07 OVMax= 4.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.63D-01
                    CP:  1.61D+00  1.35D+00  1.25D+00  1.21D+00  1.90D+00
                    CP:  1.64D+00  2.01D+00  1.96D+00  3.00D+00  2.79D+00
 E= -2747.58765665414     Delta-E=       -0.000000194728 Rises=F Damp=F
 DIIS: error= 5.66D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58765665414     IErMin=16 ErrMin= 5.66D-06
 ErrMax= 5.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 4.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-05 0.139D-04 0.108D-05-0.107D-03 0.270D-03 0.112D-02
 Coeff-Com:  0.379D-03-0.556D-02-0.122D-01 0.156D-01 0.850D-01 0.113D+00
 Coeff-Com: -0.251D+00-0.803D+00 0.260D+00 0.160D+01
 Coeff:     -0.409D-05 0.139D-04 0.108D-05-0.107D-03 0.270D-03 0.112D-02
 Coeff:      0.379D-03-0.556D-02-0.122D-01 0.156D-01 0.850D-01 0.113D+00
 Coeff:     -0.251D+00-0.803D+00 0.260D+00 0.160D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.17D-06 MaxDP=9.08D-04 DE=-1.95D-07 OVMax= 4.56D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.62D-01
                    CP:  1.61D+00  1.35D+00  1.25D+00  1.20D+00  1.90D+00
                    CP:  1.67D+00  2.25D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00
 E= -2747.58765678031     Delta-E=       -0.000000126168 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58765678031     IErMin=17 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-09 BMatP= 2.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-05 0.102D-04-0.216D-04-0.809D-05-0.890D-04 0.518D-04
 Coeff-Com:  0.111D-02 0.472D-02-0.247D-02-0.395D-01-0.257D-01 0.169D+00
 Coeff-Com:  0.338D+00-0.182D+00-0.101D+01 0.450D+00 0.130D+01
 Coeff:     -0.327D-05 0.102D-04-0.216D-04-0.809D-05-0.890D-04 0.518D-04
 Coeff:      0.111D-02 0.472D-02-0.247D-02-0.395D-01-0.257D-01 0.169D+00
 Coeff:      0.338D+00-0.182D+00-0.101D+01 0.450D+00 0.130D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.12D-06 MaxDP=8.39D-04 DE=-1.26D-07 OVMax= 3.44D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.62D-01
                    CP:  1.62D+00  1.35D+00  1.26D+00  1.20D+00  1.91D+00
                    CP:  1.68D+00  2.45D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00
 E= -2747.58765682297     Delta-E=       -0.000000042657 Rises=F Damp=F
 DIIS: error= 8.04D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58765682297     IErMin=18 ErrMin= 8.04D-07
 ErrMax= 8.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-06-0.296D-05-0.752D-05 0.325D-04-0.859D-04-0.243D-03
 Coeff-Com:  0.208D-03 0.243D-02 0.205D-02-0.143D-01-0.261D-01 0.201D-01
 Coeff-Com:  0.151D+00 0.141D+00-0.343D+00-0.252D+00 0.343D+00 0.976D+00
 Coeff:      0.428D-06-0.296D-05-0.752D-05 0.325D-04-0.859D-04-0.243D-03
 Coeff:      0.208D-03 0.243D-02 0.205D-02-0.143D-01-0.261D-01 0.201D-01
 Coeff:      0.151D+00 0.141D+00-0.343D+00-0.252D+00 0.343D+00 0.976D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=2.48D-04 DE=-4.27D-08 OVMax= 1.11D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.93D-07    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.62D-01
                    CP:  1.62D+00  1.35D+00  1.26D+00  1.20D+00  1.91D+00
                    CP:  1.69D+00  2.53D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.39D+00
 E= -2747.58765682806     Delta-E=       -0.000000005093 Rises=F Damp=F
 DIIS: error= 7.85D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58765682806     IErMin=19 ErrMin= 7.85D-07
 ErrMax= 7.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-05 0.370D-05-0.802D-07 0.952D-05 0.632D-07-0.118D-04
 Coeff-Com: -0.156D-03-0.590D-03 0.920D-03 0.531D-02-0.137D-02-0.349D-01
 Coeff-Com: -0.376D-01 0.881D-01 0.146D+00-0.175D+00-0.251D+00 0.278D+00
 Coeff-Com:  0.982D+00
 Coeff:     -0.243D-05 0.370D-05-0.802D-07 0.952D-05 0.632D-07-0.118D-04
 Coeff:     -0.156D-03-0.590D-03 0.920D-03 0.531D-02-0.137D-02-0.349D-01
 Coeff:     -0.376D-01 0.881D-01 0.146D+00-0.175D+00-0.251D+00 0.278D+00
 Coeff:      0.982D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.12D-07 MaxDP=8.99D-05 DE=-5.09D-09 OVMax= 4.52D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  3.78D-01 -9.07D-02  1.00D+00  7.20D-01  9.62D-01
                    CP:  1.62D+00  1.34D+00  1.26D+00  1.19D+00  1.92D+00
                    CP:  1.70D+00  2.56D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.55D+00  1.34D+00
 E= -2747.58765682957     Delta-E=       -0.000000001502 Rises=F Damp=F
 DIIS: error= 6.87D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765682957     IErMin=20 ErrMin= 6.87D-07
 ErrMax= 6.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 6.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-05-0.280D-05 0.317D-05-0.921D-05 0.175D-04 0.513D-04
 Coeff-Com: -0.831D-04-0.660D-03-0.535D-03 0.439D-02 0.750D-02-0.857D-02
 Coeff-Com: -0.475D-01-0.355D-01 0.111D+00 0.644D-01-0.118D+00-0.281D+00
 Coeff-Com:  0.577D-01 0.125D+01
 Coeff:      0.153D-05-0.280D-05 0.317D-05-0.921D-05 0.175D-04 0.513D-04
 Coeff:     -0.831D-04-0.660D-03-0.535D-03 0.439D-02 0.750D-02-0.857D-02
 Coeff:     -0.475D-01-0.355D-01 0.111D+00 0.644D-01-0.118D+00-0.281D+00
 Coeff:      0.577D-01 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=6.03D-05 DE=-1.50D-09 OVMax= 2.86D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58765682955     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 5.98D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58765682957     IErMin=20 ErrMin= 5.98D-07
 ErrMax= 5.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 3.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-05-0.811D-07-0.447D-05-0.268D-05-0.748D-05 0.859D-04
 Coeff-Com:  0.436D-03-0.291D-03-0.317D-02-0.691D-03 0.169D-01 0.256D-01
 Coeff-Com: -0.378D-01-0.831D-01 0.744D-01 0.141D+00-0.115D+00-0.508D+00
 Coeff-Com: -0.806D-01 0.157D+01
 Coeff:      0.103D-05-0.811D-07-0.447D-05-0.268D-05-0.748D-05 0.859D-04
 Coeff:      0.436D-03-0.291D-03-0.317D-02-0.691D-03 0.169D-01 0.256D-01
 Coeff:     -0.378D-01-0.831D-01 0.744D-01 0.141D+00-0.115D+00-0.508D+00
 Coeff:     -0.806D-01 0.157D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.21D-07 MaxDP=1.46D-04 DE= 1.36D-11 OVMax= 2.81D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  1.00D+00
 E= -2747.58765683038     Delta-E=       -0.000000000830 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683038     IErMin=20 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05 0.408D-05-0.102D-04-0.293D-04 0.637D-04 0.372D-03
 Coeff-Com:  0.183D-03-0.261D-02-0.316D-02 0.705D-02 0.267D-01 0.841D-02
 Coeff-Com: -0.664D-01-0.238D-01 0.942D-01 0.131D+00-0.157D+00-0.702D+00
 Coeff-Com:  0.333D+00 0.135D+01
 Coeff:     -0.158D-05 0.408D-05-0.102D-04-0.293D-04 0.637D-04 0.372D-03
 Coeff:      0.183D-03-0.261D-02-0.316D-02 0.705D-02 0.267D-01 0.841D-02
 Coeff:     -0.664D-01-0.238D-01 0.942D-01 0.131D+00-0.157D+00-0.702D+00
 Coeff:      0.333D+00 0.135D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.22D-07 MaxDP=5.81D-05 DE=-8.30D-10 OVMax= 2.60D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.74D+00
 E= -2747.58765683087     Delta-E=       -0.000000000487 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683087     IErMin=20 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05 0.341D-06 0.132D-04-0.558D-04-0.346D-03 0.189D-03
 Coeff-Com:  0.242D-02 0.685D-03-0.125D-01-0.194D-01 0.242D-01 0.630D-01
 Coeff-Com: -0.452D-01-0.110D+00 0.671D-01 0.384D+00 0.119D+00-0.117D+01
 Coeff-Com: -0.191D+00 0.189D+01
 Coeff:      0.222D-05 0.341D-06 0.132D-04-0.558D-04-0.346D-03 0.189D-03
 Coeff:      0.242D-02 0.685D-03-0.125D-01-0.194D-01 0.242D-01 0.630D-01
 Coeff:     -0.452D-01-0.110D+00 0.671D-01 0.384D+00 0.119D+00-0.117D+01
 Coeff:     -0.191D+00 0.189D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=1.02D-04 DE=-4.87D-10 OVMax= 2.89D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.76D-08    CP:  1.00D+00  2.38D+00  2.95D+00
 E= -2747.58765683144     Delta-E=       -0.000000000568 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683144     IErMin=20 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 7.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-07 0.109D-04-0.383D-04-0.151D-03 0.282D-04 0.122D-02
 Coeff-Com:  0.298D-03-0.672D-02-0.126D-01 0.118D-01 0.403D-01-0.131D-01
 Coeff-Com: -0.797D-01-0.223D-01 0.236D+00 0.382D+00-0.589D+00-0.892D+00
 Coeff-Com:  0.616D+00 0.133D+01
 Coeff:     -0.370D-07 0.109D-04-0.383D-04-0.151D-03 0.282D-04 0.122D-02
 Coeff:      0.298D-03-0.672D-02-0.126D-01 0.118D-01 0.403D-01-0.131D-01
 Coeff:     -0.797D-01-0.223D-01 0.236D+00 0.382D+00-0.589D+00-0.892D+00
 Coeff:      0.616D+00 0.133D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.07D-07 MaxDP=5.49D-05 DE=-5.68D-10 OVMax= 2.42D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.01D+00
 E= -2747.58765683154     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 9.16D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683154     IErMin=20 ErrMin= 9.16D-08
 ErrMax= 9.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-12 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-05 0.618D-05 0.133D-03-0.335D-04-0.741D-03-0.388D-03
 Coeff-Com:  0.326D-02 0.523D-02-0.520D-02-0.166D-01 0.128D-01 0.250D-01
 Coeff-Com: -0.277D-01-0.923D-01 0.378D-01 0.328D+00-0.154D+00-0.623D+00
 Coeff-Com:  0.374D+00 0.113D+01
 Coeff:     -0.960D-05 0.618D-05 0.133D-03-0.335D-04-0.741D-03-0.388D-03
 Coeff:      0.326D-02 0.523D-02-0.520D-02-0.166D-01 0.128D-01 0.250D-01
 Coeff:     -0.277D-01-0.923D-01 0.378D-01 0.328D+00-0.154D+00-0.623D+00
 Coeff:      0.374D+00 0.113D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=3.99D-05 DE=-1.08D-10 OVMax= 1.09D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.13D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.09D+00  1.27D+00
 E= -2747.58765683163     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683163     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 8.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04 0.276D-04-0.303D-04-0.228D-03 0.114D-03 0.140D-02
 Coeff-Com:  0.165D-02-0.312D-02-0.570D-02 0.294D-02 0.137D-01 0.252D-03
 Coeff-Com: -0.455D-01-0.534D-01 0.132D+00 0.124D+00-0.188D+00-0.179D+00
 Coeff-Com:  0.188D+00 0.101D+01
 Coeff:      0.112D-04 0.276D-04-0.303D-04-0.228D-03 0.114D-03 0.140D-02
 Coeff:      0.165D-02-0.312D-02-0.570D-02 0.294D-02 0.137D-01 0.252D-03
 Coeff:     -0.455D-01-0.534D-01 0.132D+00 0.124D+00-0.188D+00-0.179D+00
 Coeff:      0.188D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.28D-08 MaxDP=1.06D-05 DE=-8.82D-11 OVMax= 2.23D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.47D+00  1.27D+00
                    CP:  1.16D+00
 E= -2747.58765683165     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683165     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-05-0.369D-05-0.520D-05 0.800D-04 0.163D-03 0.186D-03
 Coeff-Com: -0.374D-03-0.721D-03-0.889D-03 0.338D-02 0.458D-02-0.861D-02
 Coeff-Com: -0.295D-01 0.156D-01 0.655D-01 0.417D-02-0.101D+00-0.743D-01
 Coeff-Com:  0.259D+00 0.863D+00
 Coeff:     -0.655D-05-0.369D-05-0.520D-05 0.800D-04 0.163D-03 0.186D-03
 Coeff:     -0.374D-03-0.721D-03-0.889D-03 0.338D-02 0.458D-02-0.861D-02
 Coeff:     -0.295D-01 0.156D-01 0.655D-01 0.417D-02-0.101D+00-0.743D-01
 Coeff:      0.259D+00 0.863D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.76D-06 DE=-1.36D-11 OVMax= 5.68D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.47D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.55D+00  1.24D+00
                    CP:  1.19D+00  1.20D+00
 E= -2747.58765683161     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.27D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58765683165     IErMin=20 ErrMin= 1.27D-08
 ErrMax= 1.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 3.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-05 0.216D-04-0.201D-04-0.153D-03-0.223D-03 0.147D-03
 Coeff-Com:  0.829D-03 0.354D-03-0.251D-02-0.136D-02 0.797D-02 0.119D-01
 Coeff-Com: -0.251D-01-0.237D-01 0.434D-01 0.257D-01-0.581D-01-0.176D+00
 Coeff-Com:  0.130D+00 0.107D+01
 Coeff:      0.441D-05 0.216D-04-0.201D-04-0.153D-03-0.223D-03 0.147D-03
 Coeff:      0.829D-03 0.354D-03-0.251D-02-0.136D-02 0.797D-02 0.119D-01
 Coeff:     -0.251D-01-0.237D-01 0.434D-01 0.257D-01-0.581D-01-0.176D+00
 Coeff:      0.130D+00 0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.03D-08 MaxDP=3.54D-06 DE= 3.46D-11 OVMax= 4.97D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.37D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.60D+00  1.24D+00
                    CP:  1.18D+00  1.30D+00  1.67D+00
 E= -2747.58765683178     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58765683178     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.767D-04-0.108D-03 0.148D-03 0.693D-03-0.116D-03
 Coeff-Com: -0.449D-03-0.128D-02-0.354D-03 0.467D-02 0.990D-02-0.592D-02
 Coeff-Com: -0.301D-01-0.956D-02 0.525D-01 0.635D-01-0.123D+00-0.595D+00
 Coeff-Com: -0.355D+00 0.199D+01
 Coeff:     -0.105D-04-0.767D-04-0.108D-03 0.148D-03 0.693D-03-0.116D-03
 Coeff:     -0.449D-03-0.128D-02-0.354D-03 0.467D-02 0.990D-02-0.592D-02
 Coeff:     -0.301D-01-0.956D-02 0.525D-01 0.635D-01-0.123D+00-0.595D+00
 Coeff:     -0.355D+00 0.199D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.10D-06 DE=-1.73D-10 OVMax= 9.10D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.73D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.62D+00  1.22D+00
                    CP:  1.17D+00  1.32D+00  2.09D+00  1.17D+00
 E= -2747.58765683169     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 8.04D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58765683178     IErMin=20 ErrMin= 8.04D-09
 ErrMax= 8.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-14 BMatP= 1.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.84D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.20D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.74D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.75D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.679D-04 0.881D-03-0.809D-03-0.533D-02-0.252D-02 0.199D-01
 Coeff-Com:  0.714D-02-0.334D-01-0.111D-01 0.434D-01 0.124D+00-0.536D-01
 Coeff-Com: -0.740D+00-0.398D+00 0.205D+01
 Coeff:     -0.679D-04 0.881D-03-0.809D-03-0.533D-02-0.252D-02 0.199D-01
 Coeff:      0.714D-02-0.334D-01-0.111D-01 0.434D-01 0.124D+00-0.536D-01
 Coeff:     -0.740D+00-0.398D+00 0.205D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.84D-06 DE= 9.55D-11 OVMax= 1.29D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.42D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.60D+00  1.22D+00
                    CP:  1.18D+00  1.15D+00  2.24D+00  1.71D+00  2.33D+00
 E= -2747.58765683167     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 3.37D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58765683178     IErMin=16 ErrMin= 3.37D-09
 ErrMax= 3.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 6.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.17D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.153D-03-0.568D-04-0.117D-02-0.303D-02 0.488D-02 0.650D-02
 Coeff-Com: -0.174D-02-0.132D-01-0.102D-01 0.460D-01 0.132D+00-0.126D-01
 Coeff-Com: -0.488D+00 0.217D-01 0.132D+01
 Coeff:      0.153D-03-0.568D-04-0.117D-02-0.303D-02 0.488D-02 0.650D-02
 Coeff:     -0.174D-02-0.132D-01-0.102D-01 0.460D-01 0.132D+00-0.126D-01
 Coeff:     -0.488D+00 0.217D-01 0.132D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.14D-09 MaxDP=8.10D-07 DE= 2.18D-11 OVMax= 6.21D-07

 Error on total polarization charges =  0.01531
 SCF Done:  E(UBHandHLYP) =  -2747.58765683     A.U. after   31 cycles
            NFock= 31  Conv=0.71D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739111147529D+03 PE=-9.641987620581D+03 EE= 2.587637308944D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul  1 09:53:49 2021, MaxMem=  4294967296 cpu:      4450.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15988941D+03


 **** Warning!!: The largest beta MO coefficient is  0.16084891D+03

 Leave Link  801 at Thu Jul  1 09:53:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 09:53:51 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 09:53:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 09:58:17 2021, MaxMem=  4294967296 cpu:      4179.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.14D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 6.63D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.41D-01 8.33D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-03 4.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-05 8.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-07 4.20D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.37D-09 3.89D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.92D-11 2.62D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D-13 2.16D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.92D-15 2.17D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.26D-16 2.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:16:28 2021, MaxMem=  4294967296 cpu:     17297.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42822-102.73071 -39.83080 -34.89534 -34.89069
 Alpha  occ. eigenvalues --  -34.85705 -19.80236 -19.80187 -19.76485 -19.75990
 Alpha  occ. eigenvalues --  -14.88440 -14.88397 -10.79748 -10.79669 -10.69000
 Alpha  occ. eigenvalues --  -10.68426 -10.61710 -10.61365  -9.80763  -7.45695
 Alpha  occ. eigenvalues --   -7.45568  -7.45567  -4.81350  -3.26428  -3.25536
 Alpha  occ. eigenvalues --   -3.18792  -1.32324  -1.31976  -1.22870  -1.22651
 Alpha  occ. eigenvalues --   -1.09365  -1.08978  -0.91555  -0.91024  -0.84164
 Alpha  occ. eigenvalues --   -0.81444  -0.80731  -0.77047  -0.74014  -0.68090
 Alpha  occ. eigenvalues --   -0.67257  -0.65165  -0.64712  -0.63480  -0.63177
 Alpha  occ. eigenvalues --   -0.60326  -0.59439  -0.58784  -0.58352  -0.57892
 Alpha  occ. eigenvalues --   -0.56509  -0.55261  -0.54710  -0.54107  -0.52945
 Alpha  occ. eigenvalues --   -0.52451  -0.50994  -0.49308  -0.48858  -0.48192
 Alpha  occ. eigenvalues --   -0.46690  -0.46369  -0.45106  -0.44500  -0.44356
 Alpha  occ. eigenvalues --   -0.42786  -0.41617  -0.38548  -0.33840  -0.32809
 Alpha  occ. eigenvalues --   -0.32779
 Alpha virt. eigenvalues --   -0.00884  -0.00051   0.00792   0.01575   0.01819
 Alpha virt. eigenvalues --    0.02309   0.03327   0.03608   0.04067   0.05026
 Alpha virt. eigenvalues --    0.05312   0.05914   0.06232   0.06501   0.07324
 Alpha virt. eigenvalues --    0.07617   0.08242   0.08508   0.09211   0.09908
 Alpha virt. eigenvalues --    0.10378   0.10620   0.10988   0.11288   0.11725
 Alpha virt. eigenvalues --    0.12153   0.12921   0.13064   0.13626   0.14217
 Alpha virt. eigenvalues --    0.14230   0.14509   0.14914   0.15160   0.15473
 Alpha virt. eigenvalues --    0.16246   0.16601   0.16797   0.17237   0.17539
 Alpha virt. eigenvalues --    0.17803   0.18306   0.18515   0.18846   0.19360
 Alpha virt. eigenvalues --    0.19524   0.20077   0.20608   0.21374   0.21742
 Alpha virt. eigenvalues --    0.22315   0.23335   0.23573   0.23896   0.24393
 Alpha virt. eigenvalues --    0.24745   0.25168   0.25746   0.26275   0.26761
 Alpha virt. eigenvalues --    0.27075   0.27463   0.28493   0.28922   0.29372
 Alpha virt. eigenvalues --    0.29679   0.29890   0.30228   0.31073   0.32030
 Alpha virt. eigenvalues --    0.32422   0.32898   0.33187   0.33755   0.34355
 Alpha virt. eigenvalues --    0.34517   0.35353   0.35824   0.37021   0.38271
 Alpha virt. eigenvalues --    0.38474   0.38892   0.39862   0.40351   0.41253
 Alpha virt. eigenvalues --    0.42182   0.42358   0.43083   0.43280   0.43594
 Alpha virt. eigenvalues --    0.45030   0.45855   0.46609   0.47436   0.47632
 Alpha virt. eigenvalues --    0.48828   0.50753   0.51502   0.52105   0.54376
 Alpha virt. eigenvalues --    0.55282   0.56485   0.57825   0.58228   0.59440
 Alpha virt. eigenvalues --    0.62616   0.63628   0.72332   0.74183   0.75140
 Alpha virt. eigenvalues --    0.76333   0.77531   0.77602   0.79757   0.80526
 Alpha virt. eigenvalues --    0.81544   0.82865   0.83952   0.84736   0.85411
 Alpha virt. eigenvalues --    0.85817   0.86862   0.87900   0.88397   0.90861
 Alpha virt. eigenvalues --    0.92576   0.94199   0.96014   0.97777   0.98405
 Alpha virt. eigenvalues --    0.99303   1.02515   1.02747   1.04234   1.04785
 Alpha virt. eigenvalues --    1.06564   1.06704   1.07376   1.07858   1.08123
 Alpha virt. eigenvalues --    1.09793   1.10701   1.11383   1.12653   1.12880
 Alpha virt. eigenvalues --    1.15129   1.16387   1.17112   1.18166   1.20586
 Alpha virt. eigenvalues --    1.21315   1.21936   1.23069   1.23979   1.25385
 Alpha virt. eigenvalues --    1.26487   1.28364   1.29187   1.30658   1.31464
 Alpha virt. eigenvalues --    1.31660   1.32886   1.34469   1.37850   1.38615
 Alpha virt. eigenvalues --    1.41255   1.42725   1.43285   1.43935   1.44991
 Alpha virt. eigenvalues --    1.46918   1.48109   1.50745   1.52232   1.53768
 Alpha virt. eigenvalues --    1.56675   1.57724   1.58534   1.62226   1.63413
 Alpha virt. eigenvalues --    1.63835   1.67189   1.68833   1.70225   1.73772
 Alpha virt. eigenvalues --    1.74018   1.77348   1.79215   1.79773   1.81982
 Alpha virt. eigenvalues --    1.83640   1.86162   1.87861   1.91565   1.92587
 Alpha virt. eigenvalues --    1.93351   1.94150   1.97621   1.98155   1.98281
 Alpha virt. eigenvalues --    1.98541   2.01565   2.03529   2.04619   2.05843
 Alpha virt. eigenvalues --    2.08494   2.10461   2.11391   2.13144   2.14005
 Alpha virt. eigenvalues --    2.14938   2.15822   2.18311   2.18710   2.20110
 Alpha virt. eigenvalues --    2.22766   2.23740   2.24937   2.25547   2.26656
 Alpha virt. eigenvalues --    2.29863   2.32557   2.35831   2.37331   2.38802
 Alpha virt. eigenvalues --    2.39626   2.40967   2.41798   2.43159   2.44955
 Alpha virt. eigenvalues --    2.45812   2.47206   2.48279   2.49211   2.49872
 Alpha virt. eigenvalues --    2.52139   2.52997   2.54623   2.55974   2.56465
 Alpha virt. eigenvalues --    2.58652   2.60922   2.61519   2.63349   2.64325
 Alpha virt. eigenvalues --    2.65542   2.67437   2.67940   2.70446   2.71742
 Alpha virt. eigenvalues --    2.73852   2.76314   2.77840   2.79450   2.80770
 Alpha virt. eigenvalues --    2.82407   2.82938   2.84303   2.85566   2.86586
 Alpha virt. eigenvalues --    2.88283   2.90628   2.93051   2.93712   2.95797
 Alpha virt. eigenvalues --    2.99392   3.00312   3.01309   3.02025   3.03437
 Alpha virt. eigenvalues --    3.04438   3.05321   3.07605   3.10922   3.12282
 Alpha virt. eigenvalues --    3.16515   3.18625   3.21529   3.23041   3.35642
 Alpha virt. eigenvalues --    3.37197   3.40138   3.41380   3.46138   3.50973
 Alpha virt. eigenvalues --    3.51326   3.53772   3.59988   3.60766   3.61486
 Alpha virt. eigenvalues --    3.63915   3.65752   3.67560   3.68248   3.71740
 Alpha virt. eigenvalues --    3.97351   4.13829   4.22166   4.45960   4.48823
 Alpha virt. eigenvalues --    4.56650   4.57466   4.60661   4.66308   4.68183
 Alpha virt. eigenvalues --    4.70242   4.73826   4.83977   4.91529   4.94441
 Alpha virt. eigenvalues --    4.98040  40.74773
  Beta  occ. eigenvalues -- -325.42780-102.73072 -39.80135 -34.85823 -34.85675
  Beta  occ. eigenvalues --  -34.84921 -19.80234 -19.80183 -19.76321 -19.75841
  Beta  occ. eigenvalues --  -14.88218 -14.88193 -10.79751 -10.79673 -10.69004
  Beta  occ. eigenvalues --  -10.68430 -10.61706 -10.61365  -9.80765  -7.45698
  Beta  occ. eigenvalues --   -7.45570  -7.45568  -4.74657  -3.16717  -3.15760
  Beta  occ. eigenvalues --   -3.15630  -1.32215  -1.31884  -1.22655  -1.22408
  Beta  occ. eigenvalues --   -1.09004  -1.08605  -0.91461  -0.90898  -0.84164
  Beta  occ. eigenvalues --   -0.81415  -0.80665  -0.76856  -0.73826  -0.67120
  Beta  occ. eigenvalues --   -0.66546  -0.64532  -0.63327  -0.63024  -0.62256
  Beta  occ. eigenvalues --   -0.58978  -0.58629  -0.58047  -0.57518  -0.55235
  Beta  occ. eigenvalues --   -0.53975  -0.52683  -0.52069  -0.51944  -0.50982
  Beta  occ. eigenvalues --   -0.50666  -0.49154  -0.48538  -0.48228  -0.46641
  Beta  occ. eigenvalues --   -0.46423  -0.44895  -0.44226  -0.43972  -0.43539
  Beta  occ. eigenvalues --   -0.42306  -0.40878  -0.33526  -0.32777  -0.32754
  Beta virt. eigenvalues --   -0.03842  -0.00857  -0.00033   0.00823   0.01591
  Beta virt. eigenvalues --    0.01837   0.02330   0.03334   0.03639   0.04073
  Beta virt. eigenvalues --    0.05052   0.05330   0.05919   0.06245   0.06505
  Beta virt. eigenvalues --    0.07337   0.07649   0.08266   0.08520   0.09229
  Beta virt. eigenvalues --    0.09922   0.10411   0.10626   0.11008   0.11315
  Beta virt. eigenvalues --    0.11746   0.12168   0.12969   0.13085   0.13645
  Beta virt. eigenvalues --    0.14232   0.14246   0.14582   0.14923   0.15208
  Beta virt. eigenvalues --    0.15529   0.16261   0.16636   0.16848   0.17256
  Beta virt. eigenvalues --    0.17551   0.17819   0.18350   0.18537   0.18898
  Beta virt. eigenvalues --    0.19393   0.19592   0.20087   0.20637   0.21419
  Beta virt. eigenvalues --    0.21767   0.22361   0.23400   0.23654   0.23995
  Beta virt. eigenvalues --    0.24472   0.24783   0.25216   0.25783   0.26340
  Beta virt. eigenvalues --    0.26824   0.27190   0.27522   0.28547   0.28952
  Beta virt. eigenvalues --    0.29424   0.29714   0.29921   0.30254   0.31107
  Beta virt. eigenvalues --    0.32075   0.32449   0.32956   0.33224   0.33771
  Beta virt. eigenvalues --    0.34382   0.34589   0.35386   0.35860   0.37165
  Beta virt. eigenvalues --    0.38309   0.38520   0.38956   0.39939   0.40393
  Beta virt. eigenvalues --    0.41359   0.42318   0.42383   0.43107   0.43327
  Beta virt. eigenvalues --    0.43676   0.45061   0.46004   0.46643   0.47503
  Beta virt. eigenvalues --    0.47726   0.48924   0.50819   0.51585   0.52262
  Beta virt. eigenvalues --    0.54490   0.55391   0.56575   0.57937   0.58384
  Beta virt. eigenvalues --    0.59697   0.62836   0.63768   0.72390   0.74249
  Beta virt. eigenvalues --    0.75314   0.76429   0.77567   0.78092   0.79774
  Beta virt. eigenvalues --    0.80634   0.81622   0.82902   0.84000   0.84766
  Beta virt. eigenvalues --    0.85433   0.85843   0.86958   0.88000   0.88492
  Beta virt. eigenvalues --    0.91039   0.92629   0.94276   0.96061   0.97876
  Beta virt. eigenvalues --    0.98459   0.99393   1.02570   1.02837   1.04329
  Beta virt. eigenvalues --    1.04932   1.06629   1.06767   1.07449   1.08002
  Beta virt. eigenvalues --    1.08207   1.09888   1.10784   1.11516   1.12686
  Beta virt. eigenvalues --    1.12965   1.15180   1.16460   1.17277   1.18281
  Beta virt. eigenvalues --    1.20726   1.21447   1.21990   1.23135   1.24062
  Beta virt. eigenvalues --    1.25455   1.26551   1.28418   1.29260   1.30738
  Beta virt. eigenvalues --    1.31525   1.31700   1.33021   1.34887   1.37951
  Beta virt. eigenvalues --    1.38723   1.41303   1.42766   1.43341   1.44080
  Beta virt. eigenvalues --    1.45043   1.47071   1.48266   1.50932   1.52569
  Beta virt. eigenvalues --    1.53891   1.56750   1.57852   1.58660   1.62314
  Beta virt. eigenvalues --    1.63536   1.63993   1.67305   1.69003   1.70307
  Beta virt. eigenvalues --    1.73861   1.74442   1.77941   1.79567   1.79871
  Beta virt. eigenvalues --    1.82198   1.83821   1.86279   1.87937   1.91682
  Beta virt. eigenvalues --    1.92730   1.93492   1.94261   1.97761   1.98294
  Beta virt. eigenvalues --    1.98353   1.98638   2.01718   2.03778   2.04769
  Beta virt. eigenvalues --    2.05949   2.08725   2.10595   2.11490   2.13245
  Beta virt. eigenvalues --    2.14111   2.15008   2.15870   2.18488   2.18919
  Beta virt. eigenvalues --    2.20268   2.22937   2.23957   2.24968   2.25669
  Beta virt. eigenvalues --    2.26694   2.30344   2.32962   2.36080   2.37487
  Beta virt. eigenvalues --    2.38936   2.40305   2.41354   2.41923   2.43386
  Beta virt. eigenvalues --    2.45237   2.46065   2.47457   2.48443   2.49396
  Beta virt. eigenvalues --    2.50025   2.52297   2.53665   2.55029   2.56069
  Beta virt. eigenvalues --    2.56982   2.59099   2.61132   2.61951   2.63603
  Beta virt. eigenvalues --    2.64588   2.65821   2.67684   2.68079   2.70959
  Beta virt. eigenvalues --    2.72008   2.74423   2.76430   2.78024   2.80209
  Beta virt. eigenvalues --    2.81035   2.82706   2.83224   2.84407   2.85789
  Beta virt. eigenvalues --    2.86748   2.88551   2.92707   2.93339   2.94203
  Beta virt. eigenvalues --    2.96007   2.99741   3.00511   3.01359   3.03218
  Beta virt. eigenvalues --    3.04083   3.05151   3.06431   3.08114   3.11114
  Beta virt. eigenvalues --    3.13117   3.16706   3.18804   3.21599   3.23140
  Beta virt. eigenvalues --    3.35783   3.37450   3.40174   3.41428   3.46238
  Beta virt. eigenvalues --    3.51048   3.51406   3.53804   3.60003   3.60778
  Beta virt. eigenvalues --    3.61494   3.63942   3.65774   3.67604   3.68335
  Beta virt. eigenvalues --    3.71824   3.97855   4.15526   4.23793   4.46033
  Beta virt. eigenvalues --    4.48925   4.56675   4.57601   4.60673   4.66428
  Beta virt. eigenvalues --    4.68210   4.70358   4.73887   4.84111   4.91563
  Beta virt. eigenvalues --    4.94538   4.98115  40.76768
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.583618  -0.628360  -0.063742  -0.032554  -0.011846   0.055693
     2  C   -0.628360   6.537423   0.133727  -0.051583  -0.032282  -0.072311
     3  C   -0.063742   0.133727   5.361705   0.455563   0.380460   0.382808
     4  H   -0.032554  -0.051583   0.455563   0.508052  -0.034185  -0.027058
     5  H   -0.011846  -0.032282   0.380460  -0.034185   0.517951  -0.035245
     6  H    0.055693  -0.072311   0.382808  -0.027058  -0.035245   0.556125
     7  N    0.119336  -0.091776  -0.102975  -0.015929   0.002853   0.018271
     8  H   -0.070901   0.404725  -0.016129  -0.006034   0.006280  -0.011080
     9  H    0.027984  -0.075533  -0.014236  -0.004725   0.006139  -0.000560
    10  H    0.025356  -0.085858   0.017168  -0.004515   0.001919  -0.000451
    11  O    0.306571  -0.053207  -0.010475   0.000738  -0.002299   0.001058
    12  H   -0.071487   0.037235   0.009518   0.005507  -0.004050   0.001714
    13  O    0.446336  -0.186903   0.003142  -0.001082   0.000966  -0.000762
    14  Cu  -0.344621   0.341429  -0.035768   0.009368   0.005344  -0.008311
    15  Cl   0.032725  -0.036565  -0.004988  -0.000575  -0.000980   0.000720
    16  C   -0.027044   0.005131   0.004679  -0.000089  -0.000084   0.000172
    17  C    0.035492  -0.054515  -0.006703  -0.000237  -0.000070   0.000112
    18  C   -0.005643   0.023619   0.001206   0.000248   0.000070  -0.000126
    19  H   -0.000816   0.001336  -0.000343  -0.000011   0.000035  -0.000034
    20  H    0.004698  -0.006213   0.000419   0.000007  -0.000039   0.000099
    21  H   -0.000537   0.000103  -0.000075  -0.000010   0.000003  -0.000001
    22  N    0.001530  -0.014065   0.000208  -0.000474   0.000951  -0.000141
    23  H    0.001896  -0.002676   0.000096   0.000015  -0.000027   0.000017
    24  H   -0.002316   0.000906  -0.000204  -0.000109   0.000214  -0.000042
    25  H   -0.003583   0.012649   0.001515   0.000783  -0.000453  -0.000020
    26  O    0.000202  -0.000483   0.000036  -0.000003  -0.000003   0.000002
    27  H    0.000359  -0.000964   0.000073  -0.000007  -0.000014   0.000011
    28  O   -0.020830   0.006705  -0.002644  -0.000032   0.000427  -0.000190
               7          8          9         10         11         12
     1  C    0.119336  -0.070901   0.027984   0.025356   0.306571  -0.071487
     2  C   -0.091776   0.404725  -0.075533  -0.085858  -0.053207   0.037235
     3  C   -0.102975  -0.016129  -0.014236   0.017168  -0.010475   0.009518
     4  H   -0.015929  -0.006034  -0.004725  -0.004515   0.000738   0.005507
     5  H    0.002853   0.006280   0.006139   0.001919  -0.002299  -0.004050
     6  H    0.018271  -0.011080  -0.000560  -0.000451   0.001058   0.001714
     7  N    7.102484  -0.041392   0.358367   0.361136  -0.000095   0.004332
     8  H   -0.041392   0.482778  -0.004967   0.007064   0.001243  -0.006500
     9  H    0.358367  -0.004967   0.345020  -0.018296  -0.000759  -0.000144
    10  H    0.361136   0.007064  -0.018296   0.320116   0.000473   0.000265
    11  O   -0.000095   0.001243  -0.000759   0.000473   7.989628   0.219748
    12  H    0.004332  -0.006500  -0.000144   0.000265   0.219748   0.365610
    13  O    0.017019  -0.001104   0.002836   0.006315  -0.055532   0.010088
    14  Cu  -0.289318   0.024788  -0.028675  -0.045300  -0.007146  -0.011482
    15  Cl   0.007424  -0.002463   0.005334   0.004194   0.001150   0.000529
    16  C   -0.022162  -0.000026  -0.005749  -0.003082  -0.000751  -0.000694
    17  C    0.039139  -0.002927   0.022099   0.006720   0.001310   0.000938
    18  C   -0.019818   0.001258  -0.006395  -0.002480  -0.000463  -0.000077
    19  H   -0.001268   0.000593  -0.000545  -0.000076   0.000010  -0.000015
    20  H    0.003965  -0.002042   0.001347   0.000022   0.000024   0.000117
    21  H    0.000006  -0.000010   0.000274   0.000047   0.000017   0.000009
    22  N    0.089794  -0.002765   0.000450  -0.005104  -0.000084  -0.000226
    23  H    0.001292  -0.000220   0.000692   0.000236   0.000014   0.000022
    24  H   -0.000507  -0.000153   0.000219  -0.000349   0.000144   0.000006
    25  H   -0.007846  -0.000471  -0.007793   0.000689  -0.000158   0.000145
    26  O    0.000147  -0.000030   0.000012   0.000055  -0.000009  -0.000009
    27  H    0.000266  -0.000020  -0.000032  -0.000003  -0.000024  -0.000025
    28  O    0.013387   0.000037   0.000975   0.001452   0.000547   0.000178
              13         14         15         16         17         18
     1  C    0.446336  -0.344621   0.032725  -0.027044   0.035492  -0.005643
     2  C   -0.186903   0.341429  -0.036565   0.005131  -0.054515   0.023619
     3  C    0.003142  -0.035768  -0.004988   0.004679  -0.006703   0.001206
     4  H   -0.001082   0.009368  -0.000575  -0.000089  -0.000237   0.000248
     5  H    0.000966   0.005344  -0.000980  -0.000084  -0.000070   0.000070
     6  H   -0.000762  -0.008311   0.000720   0.000172   0.000112  -0.000126
     7  N    0.017019  -0.289318   0.007424  -0.022162   0.039139  -0.019818
     8  H   -0.001104   0.024788  -0.002463  -0.000026  -0.002927   0.001258
     9  H    0.002836  -0.028675   0.005334  -0.005749   0.022099  -0.006395
    10  H    0.006315  -0.045300   0.004194  -0.003082   0.006720  -0.002480
    11  O   -0.055532  -0.007146   0.001150  -0.000751   0.001310  -0.000463
    12  H    0.010088  -0.011482   0.000529  -0.000694   0.000938  -0.000077
    13  O    8.066081   0.127964  -0.001620  -0.003189   0.001360  -0.004000
    14  Cu   0.127964  29.053798   0.026145  -0.055868  -0.068190   0.047850
    15  Cl  -0.001620   0.026145  17.699936  -0.003158  -0.010503   0.000639
    16  C   -0.003189  -0.055868  -0.003158   6.092349  -2.018379   0.420710
    17  C    0.001360  -0.068190  -0.010503  -2.018379   9.998904  -1.276570
    18  C   -0.004000   0.047850   0.000639   0.420710  -1.276570   5.963516
    19  H   -0.000270   0.012178  -0.000045   0.002783  -0.062010   0.434562
    20  H   -0.000993  -0.027748  -0.000725  -0.065571   0.094432   0.339959
    21  H    0.000316  -0.002588   0.000386   0.049255  -0.182879   0.482815
    22  N    0.005844  -0.125696   0.003134   0.209078  -0.629328   0.265183
    23  H   -0.000081   0.012595  -0.002146  -0.192315   0.671452  -0.101183
    24  H    0.001696  -0.048181   0.000727   0.008502  -0.008937  -0.019975
    25  H   -0.001042   0.002885   0.002158   0.029097  -0.104513   0.028613
    26  O    0.000173   0.007849   0.001347   0.374241  -0.174037   0.002716
    27  H    0.000301   0.007494  -0.000864   0.008559  -0.019913   0.006113
    28  O    0.009021   0.063965   0.001452   0.361894   0.061894  -0.068138
              19         20         21         22         23         24
     1  C   -0.000816   0.004698  -0.000537   0.001530   0.001896  -0.002316
     2  C    0.001336  -0.006213   0.000103  -0.014065  -0.002676   0.000906
     3  C   -0.000343   0.000419  -0.000075   0.000208   0.000096  -0.000204
     4  H   -0.000011   0.000007  -0.000010  -0.000474   0.000015  -0.000109
     5  H    0.000035  -0.000039   0.000003   0.000951  -0.000027   0.000214
     6  H   -0.000034   0.000099  -0.000001  -0.000141   0.000017  -0.000042
     7  N   -0.001268   0.003965   0.000006   0.089794   0.001292  -0.000507
     8  H    0.000593  -0.002042  -0.000010  -0.002765  -0.000220  -0.000153
     9  H   -0.000545   0.001347   0.000274   0.000450   0.000692   0.000219
    10  H   -0.000076   0.000022   0.000047  -0.005104   0.000236  -0.000349
    11  O    0.000010   0.000024   0.000017  -0.000084   0.000014   0.000144
    12  H   -0.000015   0.000117   0.000009  -0.000226   0.000022   0.000006
    13  O   -0.000270  -0.000993   0.000316   0.005844  -0.000081   0.001696
    14  Cu   0.012178  -0.027748  -0.002588  -0.125696   0.012595  -0.048181
    15  Cl  -0.000045  -0.000725   0.000386   0.003134  -0.002146   0.000727
    16  C    0.002783  -0.065571   0.049255   0.209078  -0.192315   0.008502
    17  C   -0.062010   0.094432  -0.182879  -0.629328   0.671452  -0.008937
    18  C    0.434562   0.339959   0.482815   0.265183  -0.101183  -0.019975
    19  H    0.508422  -0.044631  -0.014160  -0.005181  -0.016331  -0.000318
    20  H   -0.044631   0.553336  -0.043563  -0.020343   0.023094   0.000512
    21  H   -0.014160  -0.043563   0.512423   0.023800  -0.017184  -0.000453
    22  N   -0.005181  -0.020343   0.023800   7.156271  -0.122371   0.325425
    23  H   -0.016331   0.023094  -0.017184  -0.122371   0.520706  -0.003008
    24  H   -0.000318   0.000512  -0.000453   0.325425  -0.003008   0.321531
    25  H    0.001745  -0.000795   0.000294   0.343311  -0.001525  -0.023179
    26  O   -0.000315  -0.005983   0.013160   0.010451  -0.005183   0.001420
    27  H    0.000234  -0.000757  -0.000649   0.002448  -0.001433  -0.000678
    28  O   -0.001354   0.005824   0.000634  -0.009434   0.005573   0.012471
              25         26         27         28
     1  C   -0.003583   0.000202   0.000359  -0.020830
     2  C    0.012649  -0.000483  -0.000964   0.006705
     3  C    0.001515   0.000036   0.000073  -0.002644
     4  H    0.000783  -0.000003  -0.000007  -0.000032
     5  H   -0.000453  -0.000003  -0.000014   0.000427
     6  H   -0.000020   0.000002   0.000011  -0.000190
     7  N   -0.007846   0.000147   0.000266   0.013387
     8  H   -0.000471  -0.000030  -0.000020   0.000037
     9  H   -0.007793   0.000012  -0.000032   0.000975
    10  H    0.000689   0.000055  -0.000003   0.001452
    11  O   -0.000158  -0.000009  -0.000024   0.000547
    12  H    0.000145  -0.000009  -0.000025   0.000178
    13  O   -0.001042   0.000173   0.000301   0.009021
    14  Cu   0.002885   0.007849   0.007494   0.063965
    15  Cl   0.002158   0.001347  -0.000864   0.001452
    16  C    0.029097   0.374241   0.008559   0.361894
    17  C   -0.104513  -0.174037  -0.019913   0.061894
    18  C    0.028613   0.002716   0.006113  -0.068138
    19  H    0.001745  -0.000315   0.000234  -0.001354
    20  H   -0.000795  -0.005983  -0.000757   0.005824
    21  H    0.000294   0.013160  -0.000649   0.000634
    22  N    0.343311   0.010451   0.002448  -0.009434
    23  H   -0.001525  -0.005183  -0.001433   0.005573
    24  H   -0.023179   0.001420  -0.000678   0.012471
    25  H    0.354595  -0.000283   0.000312   0.000030
    26  O   -0.000283   8.090032   0.245021  -0.128766
    27  H    0.000312   0.245021   0.307119  -0.004918
    28  O    0.000030  -0.128766  -0.004918   8.114695
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.059451   0.050497   0.000867   0.001919   0.002256  -0.004497
     2  C    0.050497  -0.037642  -0.001879  -0.000796  -0.002045   0.002146
     3  C    0.000867  -0.001879   0.000935  -0.000230   0.000116   0.001267
     4  H    0.001919  -0.000796  -0.000230  -0.000054  -0.000202   0.000286
     5  H    0.002256  -0.002045   0.000116  -0.000202  -0.000426   0.000463
     6  H   -0.004497   0.002146   0.001267   0.000286   0.000463   0.000174
     7  N   -0.025267   0.022048  -0.002802   0.000115   0.001106  -0.000741
     8  H    0.004604  -0.004061   0.000030  -0.000257  -0.000215   0.000566
     9  H   -0.002321   0.001874   0.000270   0.000154   0.000097  -0.000194
    10  H   -0.001533   0.001949  -0.000334   0.000166   0.000148  -0.000061
    11  O    0.000907  -0.003647   0.000801  -0.000043  -0.000001   0.000275
    12  H    0.001737   0.000122  -0.000932  -0.000022  -0.000081  -0.000068
    13  O    0.004320  -0.008579   0.001500  -0.000018   0.000012   0.000171
    14  Cu   0.027323  -0.025599   0.002938  -0.000770  -0.001191   0.000871
    15  Cl  -0.002426   0.001989  -0.000437   0.000040   0.000136  -0.000042
    16  C    0.008930  -0.008501   0.000116  -0.000102  -0.000116   0.000118
    17  C   -0.006971   0.006748  -0.000107   0.000102   0.000064  -0.000086
    18  C   -0.000483   0.000605   0.000010   0.000010   0.000011  -0.000012
    19  H    0.000011   0.000036  -0.000017  -0.000001  -0.000001   0.000000
    20  H   -0.000733   0.000599   0.000037   0.000010   0.000008  -0.000018
    21  H    0.000003   0.000001  -0.000004   0.000001   0.000000   0.000000
    22  N    0.003075  -0.003573   0.000065  -0.000137  -0.000039   0.000109
    23  H   -0.000209   0.000213  -0.000004   0.000003   0.000001  -0.000002
    24  H    0.000204  -0.000012  -0.000097   0.000000  -0.000009   0.000007
    25  H    0.001185  -0.001158   0.000085  -0.000030  -0.000034   0.000033
    26  O   -0.000030   0.000015  -0.000004   0.000000   0.000001   0.000000
    27  H    0.000170  -0.000144   0.000001  -0.000001  -0.000002   0.000001
    28  O   -0.001528   0.002258  -0.000355   0.000032   0.000014  -0.000028
               7          8          9         10         11         12
     1  C   -0.025267   0.004604  -0.002321  -0.001533   0.000907   0.001737
     2  C    0.022048  -0.004061   0.001874   0.001949  -0.003647   0.000122
     3  C   -0.002802   0.000030   0.000270  -0.000334   0.000801  -0.000932
     4  H    0.000115  -0.000257   0.000154   0.000166  -0.000043  -0.000022
     5  H    0.001106  -0.000215   0.000097   0.000148  -0.000001  -0.000081
     6  H   -0.000741   0.000566  -0.000194  -0.000061   0.000275  -0.000068
     7  N    0.117945   0.002306  -0.003752  -0.004717   0.000135   0.000130
     8  H    0.002306  -0.000892   0.000361   0.000155   0.000013  -0.000166
     9  H   -0.003752   0.000361  -0.002943   0.000226   0.000065   0.000021
    10  H   -0.004717   0.000155   0.000226  -0.003367  -0.000006  -0.000040
    11  O    0.000135   0.000013   0.000065  -0.000006   0.002508  -0.000884
    12  H    0.000130  -0.000166   0.000021  -0.000040  -0.000884   0.000939
    13  O   -0.016426  -0.000015   0.000398  -0.000373   0.000256  -0.000214
    14  Cu   0.011269  -0.002564   0.000837   0.005630  -0.000628   0.000282
    15  Cl  -0.004819   0.000169   0.000059  -0.000413  -0.000001  -0.000036
    16  C    0.006095  -0.000729   0.001164  -0.000068  -0.000123  -0.000047
    17  C   -0.011918   0.000842  -0.000717   0.000036   0.000116   0.000006
    18  C    0.002498  -0.000082  -0.000259   0.000055  -0.000014   0.000022
    19  H    0.000106  -0.000001  -0.000002   0.000002  -0.000003   0.000001
    20  H   -0.000371   0.000083  -0.000108   0.000051   0.000027   0.000007
    21  H   -0.000008   0.000005  -0.000006  -0.000010  -0.000002   0.000000
    22  N   -0.020992  -0.000026   0.001745  -0.000285  -0.000036  -0.000079
    23  H   -0.000164   0.000021  -0.000072   0.000023   0.000002   0.000001
    24  H    0.000200   0.000002   0.000051  -0.000185  -0.000016  -0.000002
    25  H    0.002717  -0.000196   0.000027   0.000063  -0.000009  -0.000001
    26  O    0.000060  -0.000002  -0.000003  -0.000005  -0.000001   0.000001
    27  H    0.000129  -0.000012   0.000010  -0.000001  -0.000004   0.000000
    28  O    0.004444   0.000077  -0.000289  -0.000256  -0.000135   0.000038
              13         14         15         16         17         18
     1  C    0.004320   0.027323  -0.002426   0.008930  -0.006971  -0.000483
     2  C   -0.008579  -0.025599   0.001989  -0.008501   0.006748   0.000605
     3  C    0.001500   0.002938  -0.000437   0.000116  -0.000107   0.000010
     4  H   -0.000018  -0.000770   0.000040  -0.000102   0.000102   0.000010
     5  H    0.000012  -0.001191   0.000136  -0.000116   0.000064   0.000011
     6  H    0.000171   0.000871  -0.000042   0.000118  -0.000086  -0.000012
     7  N   -0.016426   0.011269  -0.004819   0.006095  -0.011918   0.002498
     8  H   -0.000015  -0.002564   0.000169  -0.000729   0.000842  -0.000082
     9  H    0.000398   0.000837   0.000059   0.001164  -0.000717  -0.000259
    10  H   -0.000373   0.005630  -0.000413  -0.000068   0.000036   0.000055
    11  O    0.000256  -0.000628  -0.000001  -0.000123   0.000116  -0.000014
    12  H   -0.000214   0.000282  -0.000036  -0.000047   0.000006   0.000022
    13  O    0.067647  -0.012213   0.000339  -0.001170   0.002799  -0.000649
    14  Cu  -0.012213   0.781576   0.013761   0.013913   0.006113  -0.008688
    15  Cl   0.000339   0.013761  -0.005967  -0.000637  -0.000510   0.000344
    16  C   -0.001170   0.013913  -0.000637  -0.048807   0.044013   0.001999
    17  C    0.002799   0.006113  -0.000510   0.044013  -0.037114   0.003353
    18  C   -0.000649  -0.008688   0.000344   0.001999   0.003353  -0.008419
    19  H   -0.000050   0.000301  -0.000009  -0.000183  -0.001126   0.000801
    20  H    0.000312  -0.001545   0.000081   0.003085  -0.001235  -0.001155
    21  H   -0.000051   0.000513  -0.000026  -0.000116  -0.001782   0.001424
    22  N    0.004042   0.001926  -0.001910  -0.016290   0.005367   0.003849
    23  H    0.000051  -0.001564   0.000073   0.004616  -0.000810  -0.001572
    24  H   -0.000438   0.005697  -0.000419  -0.001836  -0.001100   0.001459
    25  H   -0.000215  -0.001109   0.000197  -0.002312   0.002422  -0.000151
    26  O   -0.000190  -0.001316   0.000016  -0.001025  -0.002764   0.001371
    27  H   -0.000082  -0.000050   0.000021  -0.001393   0.000983   0.000192
    28  O   -0.011280  -0.014370  -0.001338   0.003276  -0.018080   0.005372
              19         20         21         22         23         24
     1  C    0.000011  -0.000733   0.000003   0.003075  -0.000209   0.000204
     2  C    0.000036   0.000599   0.000001  -0.003573   0.000213  -0.000012
     3  C   -0.000017   0.000037  -0.000004   0.000065  -0.000004  -0.000097
     4  H   -0.000001   0.000010   0.000001  -0.000137   0.000003   0.000000
     5  H   -0.000001   0.000008   0.000000  -0.000039   0.000001  -0.000009
     6  H    0.000000  -0.000018   0.000000   0.000109  -0.000002   0.000007
     7  N    0.000106  -0.000371  -0.000008  -0.020992  -0.000164   0.000200
     8  H   -0.000001   0.000083   0.000005  -0.000026   0.000021   0.000002
     9  H   -0.000002  -0.000108  -0.000006   0.001745  -0.000072   0.000051
    10  H    0.000002   0.000051  -0.000010  -0.000285   0.000023  -0.000185
    11  O   -0.000003   0.000027  -0.000002  -0.000036   0.000002  -0.000016
    12  H    0.000001   0.000007   0.000000  -0.000079   0.000001  -0.000002
    13  O   -0.000050   0.000312  -0.000051   0.004042   0.000051  -0.000438
    14  Cu   0.000301  -0.001545   0.000513   0.001926  -0.001564   0.005697
    15  Cl  -0.000009   0.000081  -0.000026  -0.001910   0.000073  -0.000419
    16  C   -0.000183   0.003085  -0.000116  -0.016290   0.004616  -0.001836
    17  C   -0.001126  -0.001235  -0.001782   0.005367  -0.000810  -0.001100
    18  C    0.000801  -0.001155   0.001424   0.003849  -0.001572   0.001459
    19  H   -0.000054  -0.000014   0.000068  -0.000056  -0.000073  -0.000020
    20  H   -0.000014  -0.000498   0.000064   0.001596  -0.000243   0.000170
    21  H    0.000068   0.000064   0.000091   0.000092  -0.000060  -0.000064
    22  N   -0.000056   0.001596   0.000092   0.117553   0.000053  -0.003942
    23  H   -0.000073  -0.000243  -0.000060   0.000053   0.001228   0.000215
    24  H   -0.000020   0.000170  -0.000064  -0.003942   0.000215  -0.003320
    25  H    0.000097   0.000123   0.000014  -0.002873   0.000133   0.000427
    26  O    0.000073  -0.000066   0.000001   0.000110  -0.000304   0.000090
    27  H    0.000004   0.000052   0.000014  -0.000201   0.000075  -0.000006
    28  O    0.000212  -0.000305  -0.000092  -0.015551  -0.000598   0.000139
              25         26         27         28
     1  C    0.001185  -0.000030   0.000170  -0.001528
     2  C   -0.001158   0.000015  -0.000144   0.002258
     3  C    0.000085  -0.000004   0.000001  -0.000355
     4  H   -0.000030   0.000000  -0.000001   0.000032
     5  H   -0.000034   0.000001  -0.000002   0.000014
     6  H    0.000033   0.000000   0.000001  -0.000028
     7  N    0.002717   0.000060   0.000129   0.004444
     8  H   -0.000196  -0.000002  -0.000012   0.000077
     9  H    0.000027  -0.000003   0.000010  -0.000289
    10  H    0.000063  -0.000005  -0.000001  -0.000256
    11  O   -0.000009  -0.000001  -0.000004  -0.000135
    12  H   -0.000001   0.000001   0.000000   0.000038
    13  O   -0.000215  -0.000190  -0.000082  -0.011280
    14  Cu  -0.001109  -0.001316  -0.000050  -0.014370
    15  Cl   0.000197   0.000016   0.000021  -0.001338
    16  C   -0.002312  -0.001025  -0.001393   0.003276
    17  C    0.002422  -0.002764   0.000983  -0.018080
    18  C   -0.000151   0.001371   0.000192   0.005372
    19  H    0.000097   0.000073   0.000004   0.000212
    20  H    0.000123  -0.000066   0.000052  -0.000305
    21  H    0.000014   0.000001   0.000014  -0.000092
    22  N   -0.002873   0.000110  -0.000201  -0.015551
    23  H    0.000133  -0.000304   0.000075  -0.000598
    24  H    0.000427   0.000090  -0.000006   0.000139
    25  H   -0.002923   0.000048  -0.000028   0.000728
    26  O    0.000048   0.002945   0.000273   0.001289
    27  H   -0.000028   0.000273  -0.000300   0.000297
    28  O    0.000728   0.001289   0.000297   0.080281
 Mulliken charges and spin densities:
               1          2
     1  C    0.642481   0.002559
     2  C   -0.111691  -0.006534
     3  C   -0.494042   0.001839
     4  H    0.198931   0.000176
     5  H    0.197965   0.000070
     6  H    0.139529   0.000738
     7  N   -0.546131   0.079330
     8  H    0.240470   0.000016
     9  H    0.396663  -0.003310
    10  H    0.412288  -0.003150
    11  O   -0.391673  -0.000446
    12  H    0.438749   0.000733
    13  O   -0.442880   0.029883
    14  Cu   0.355242   0.801343
    15  Cl  -0.723366  -0.001766
    16  C    0.831711   0.003870
    17  C   -0.314142  -0.011355
    18  C   -0.514208   0.001893
    19  H    0.185827   0.000104
    20  H    0.191550   0.000011
    21  H    0.178564   0.000071
    22  N   -0.502668   0.073593
    23  H    0.227983   0.001036
    24  H    0.434634  -0.002803
    25  H    0.372837  -0.002740
    26  O   -0.431758   0.000584
    27  H    0.451990   0.000000
    28  O   -0.424856   0.034253
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.642481   0.002559
     2  C    0.128779  -0.006518
     3  C    0.042384   0.002824
     7  N    0.262820   0.072871
    11  O    0.047077   0.000287
    13  O   -0.442880   0.029883
    14  Cu   0.355242   0.801343
    15  Cl  -0.723366  -0.001766
    16  C    0.831711   0.003870
    17  C   -0.086160  -0.010319
    18  C    0.041733   0.002079
    22  N    0.304803   0.068050
    26  O    0.020232   0.000584
    28  O   -0.424856   0.034253
 APT charges:
               1
     1  C    1.588571
     2  C    0.273796
     3  C    0.016731
     4  H    0.028907
     5  H    0.016793
     6  H    0.002724
     7  N   -0.705494
     8  H    0.035781
     9  H    0.243722
    10  H    0.266253
    11  O   -0.975862
    12  H    0.458376
    13  O   -1.198255
    14  Cu   1.907610
    15  Cl  -1.012290
    16  C    1.586366
    17  C    0.268673
    18  C    0.044136
    19  H    0.016100
    20  H    0.014756
    21  H    0.036949
    22  N   -0.720052
    23  H    0.015920
    24  H    0.259493
    25  H    0.245613
    26  O   -0.967465
    27  H    0.437867
    28  O   -1.185719
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.588571
     2  C    0.309577
     3  C    0.065155
     7  N   -0.195519
    11  O   -0.517487
    13  O   -1.198255
    14  Cu   1.907610
    15  Cl  -1.012290
    16  C    1.586366
    17  C    0.284593
    18  C    0.111940
    22  N   -0.214946
    26  O   -0.529598
    28  O   -1.185719
 Electronic spatial extent (au):  <R**2>=           3983.2404
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.4540    Y=            -14.3112    Z=             -8.0395  Tot=             16.4211
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -32.5741   YY=           -111.4360   ZZ=            -79.0292
   XY=             11.5519   XZ=              5.8048   YZ=              2.2989
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             41.7723   YY=            -37.0895   ZZ=             -4.6828
   XY=             11.5519   XZ=              5.8048   YZ=              2.2989
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -68.6485  YYY=           -104.2131  ZZZ=            -24.5748  XYY=             -2.5820
  XXY=            -57.5711  XXZ=              4.1577  XZZ=             37.5676  YZZ=             -9.5459
  YYZ=             -3.2782  XYZ=              6.9801
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2436.2901 YYYY=          -1296.0631 ZZZZ=           -615.7091 XXXY=            191.2624
 XXXZ=             20.3186 YYYX=             58.5068 YYYZ=              2.3325 ZZZX=            100.1696
 ZZZY=             13.8257 XXYY=           -608.8502 XXZZ=           -491.5950 YYZZ=           -291.6534
 XXYZ=            -17.9187 YYXZ=            -21.5120 ZZXY=             11.6723
 N-N= 1.567651507277D+03 E-N=-9.641987620412D+03  KE= 2.739111147529D+03
  Exact polarizability: 175.088   1.511 145.780   1.317   2.897 145.765
 Approx polarizability: 147.094   1.900 130.313  -0.009   2.330 130.512
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00217      -2.43630      -0.86933      -0.81266
     2  C(13)             -0.00222      -2.50070      -0.89231      -0.83414
     3  C(13)              0.00131       1.46856       0.52402       0.48986
     4  H(1)               0.00016       0.73209       0.26123       0.24420
     5  H(1)              -0.00004      -0.17067      -0.06090      -0.05693
     6  H(1)               0.00046       2.04364       0.72922       0.68169
     7  N(14)              0.07234      23.37188       8.33967       7.79602
     8  H(1)              -0.00004      -0.15771      -0.05628      -0.05261
     9  H(1)              -0.00149      -6.68190      -2.38427      -2.22884
    10  H(1)              -0.00155      -6.94006      -2.47639      -2.31496
    11  O(17)              0.00360      -2.18355      -0.77915      -0.72835
    12  H(1)               0.00038       1.68121       0.59990       0.56079
    13  O(17)              0.04910     -29.76337     -10.62031      -9.92799
    14  Cu(63)            -0.00208      -2.46743      -0.88044      -0.82305
    15  Cl(35)            -0.00235      -1.03206      -0.36827      -0.34426
    16  C(13)             -0.00250      -2.80951      -1.00250      -0.93715
    17  C(13)             -0.00204      -2.29864      -0.82021      -0.76674
    18  C(13)             -0.00008      -0.09048      -0.03229      -0.03018
    19  H(1)               0.00004       0.19876       0.07092       0.06630
    20  H(1)              -0.00002      -0.10462      -0.03733      -0.03490
    21  H(1)               0.00009       0.41024       0.14638       0.13684
    22  N(14)              0.06671      21.55377       7.69092       7.18956
    23  H(1)               0.00068       3.05347       1.08956       1.01853
    24  H(1)              -0.00145      -6.47788      -2.31147      -2.16079
    25  H(1)              -0.00137      -6.12182      -2.18442      -2.04202
    26  O(17)              0.00002      -0.01273      -0.00454      -0.00425
    27  H(1)               0.00000      -0.01673      -0.00597      -0.00558
    28  O(17)              0.05438     -32.96417     -11.76243     -10.99566
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.007501     -0.010269      0.002768
     2   Atom        0.007434     -0.004774     -0.002660
     3   Atom        0.006087     -0.003324     -0.002762
     4   Atom        0.002383     -0.001755     -0.000628
     5   Atom        0.003734     -0.001809     -0.001926
     6   Atom        0.002106     -0.000859     -0.001246
     7   Atom        0.076868     -0.074625     -0.002243
     8   Atom        0.001272      0.002155     -0.003427
     9   Atom       -0.003296     -0.006852      0.010147
    10   Atom        0.004893     -0.002420     -0.002474
    11   Atom        0.006261     -0.005278     -0.000983
    12   Atom        0.001705     -0.000913     -0.000793
    13   Atom        0.002467     -0.050524      0.048057
    14   Atom        2.127237     -4.113588      1.986351
    15   Atom       -0.005136      0.013733     -0.008598
    16   Atom        0.011670     -0.013491      0.001821
    17   Atom        0.009448     -0.006523     -0.002925
    18   Atom        0.001408      0.000696     -0.002104
    19   Atom        0.000532      0.000482     -0.001014
    20   Atom       -0.000487      0.003521     -0.003034
    21   Atom        0.001358      0.000141     -0.001499
    22   Atom        0.054271     -0.074411      0.020139
    23   Atom        0.005341     -0.003281     -0.002060
    24   Atom       -0.000475     -0.001887      0.002362
    25   Atom       -0.003992     -0.005363      0.009355
    26   Atom        0.014645     -0.010277     -0.004368
    27   Atom        0.002113     -0.002425      0.000312
    28   Atom        0.046920     -0.074569      0.027649
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.010080     -0.002108     -0.001224
     2   Atom        0.007273     -0.001356     -0.000395
     3   Atom        0.000729      0.000281      0.000343
     4   Atom        0.000982      0.001968      0.000430
     5   Atom       -0.000611      0.000597      0.000047
     6   Atom        0.001138      0.000087     -0.000100
     7   Atom        0.038566      0.114411      0.028187
     8   Atom        0.005546      0.000927      0.000525
     9   Atom        0.002886      0.006783      0.013708
    10   Atom       -0.007166      0.015501     -0.006450
    11   Atom        0.005532     -0.002861     -0.001448
    12   Atom        0.001552     -0.001253     -0.000573
    13   Atom        0.037287     -0.105926     -0.055453
    14   Atom        0.598645      0.316350      0.695754
    15   Atom        0.002087     -0.000323     -0.001361
    16   Atom       -0.005903      0.001655      0.001718
    17   Atom       -0.004834      0.000152      0.000926
    18   Atom       -0.003986     -0.000866      0.000580
    19   Atom       -0.002377     -0.001468      0.001397
    20   Atom       -0.004244     -0.000532      0.000679
    21   Atom       -0.002189     -0.000122      0.000081
    22   Atom       -0.022573     -0.114083      0.020109
    23   Atom       -0.000527     -0.001818     -0.000078
    24   Atom        0.005486     -0.014187     -0.008893
    25   Atom       -0.001525     -0.007267      0.013381
    26   Atom       -0.005414      0.001144      0.000905
    27   Atom       -0.000458      0.003013     -0.000161
    28   Atom       -0.016980      0.127570     -0.022675
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0148    -1.989    -0.710    -0.664 -0.4103  0.9118  0.0143
     1 C(13)  Bbb     0.0022     0.292     0.104     0.097  0.2231  0.0852  0.9711
              Bcc     0.0126     1.697     0.606     0.566  0.8842  0.4017 -0.2384
 
              Baa    -0.0082    -1.097    -0.391    -0.366 -0.4249  0.9044 -0.0397
     2 C(13)  Bbb    -0.0028    -0.375    -0.134    -0.125  0.0755  0.0791  0.9940
              Bcc     0.0110     1.472     0.525     0.491  0.9021  0.4193 -0.1019
 
              Baa    -0.0035    -0.472    -0.168    -0.157 -0.0581  0.9170 -0.3947
     3 C(13)  Bbb    -0.0026    -0.354    -0.126    -0.118 -0.0623  0.3912  0.9182
              Bcc     0.0062     0.826     0.295     0.275  0.9964  0.0779  0.0344
 
              Baa    -0.0020    -1.055    -0.376    -0.352 -0.2318  0.9723  0.0282
     4 H(1)   Bbb    -0.0016    -0.850    -0.303    -0.284 -0.4151 -0.1251  0.9011
              Bcc     0.0036     1.905     0.680     0.636  0.8797  0.1972  0.4326
 
              Baa    -0.0021    -1.096    -0.391    -0.366 -0.1415 -0.5137  0.8462
     5 H(1)   Bbb    -0.0018    -0.964    -0.344    -0.322  0.0376  0.8514  0.5231
              Bcc     0.0039     2.060     0.735     0.687  0.9892 -0.1059  0.1012
 
              Baa    -0.0014    -0.731    -0.261    -0.244 -0.2355  0.6649  0.7089
     6 H(1)   Bbb    -0.0011    -0.599    -0.214    -0.200  0.2186 -0.6745  0.7052
              Bcc     0.0025     1.330     0.475     0.444  0.9470  0.3210  0.0135
 
              Baa    -0.0845    -3.258    -1.163    -1.087  0.2315  0.7752 -0.5877
     7 N(14)  Bbb    -0.0833    -3.213    -1.146    -1.072 -0.5552  0.6014  0.5746
              Bcc     0.1678     6.471     2.309     2.158  0.7989  0.1933  0.5696
 
              Baa    -0.0040    -2.160    -0.771    -0.721  0.6577 -0.5438 -0.5213
     8 H(1)   Bbb    -0.0033    -1.774    -0.633    -0.592  0.3294 -0.4147  0.8482
              Bcc     0.0074     3.934     1.404     1.312  0.6775  0.7296  0.0936
 
              Baa    -0.0145    -7.760    -2.769    -2.589  0.0808  0.8619 -0.5007
     9 H(1)   Bbb    -0.0055    -2.952    -1.053    -0.985  0.9507 -0.2176 -0.2210
              Bcc     0.0201    10.713     3.823     3.573  0.2994  0.4581  0.8369
 
              Baa    -0.0148    -7.877    -2.811    -2.627 -0.6031  0.0652  0.7950
    10 H(1)   Bbb    -0.0063    -3.372    -1.203    -1.125  0.3391  0.9231  0.1815
              Bcc     0.0211    11.249     4.014     3.752  0.7220 -0.3790  0.5789
 
              Baa    -0.0075     0.544     0.194     0.181 -0.3639  0.9303  0.0468
    11 O(17)  Bbb    -0.0019     0.141     0.050     0.047  0.2891  0.0650  0.9551
              Bcc     0.0095    -0.685    -0.244    -0.228  0.8854  0.3611 -0.2926
 
              Baa    -0.0016    -0.872    -0.311    -0.291 -0.4283  0.9034 -0.0225
    12 H(1)   Bbb    -0.0013    -0.694    -0.248    -0.232  0.3042  0.1675  0.9377
              Bcc     0.0029     1.566     0.559     0.522  0.8509  0.3948 -0.3466
 
              Baa    -0.0854     6.180     2.205     2.062  0.6480  0.3676  0.6670
    13 O(17)  Bbb    -0.0698     5.048     1.801     1.684 -0.4793  0.8775 -0.0179
              Bcc     0.1552   -11.228    -4.006    -3.745 -0.5919 -0.3081  0.7448
 
              Baa    -4.2413  -600.486  -214.268  -200.301 -0.0878  0.9905 -0.1062
    14 Cu(63) Bbb     1.7367   245.882    87.737    82.017 -0.6509  0.0236  0.7588
              Bcc     2.5046   354.604   126.532   118.283  0.7541  0.1358  0.6426
 
              Baa    -0.0087    -0.455    -0.162    -0.152  0.0583  0.0551  0.9968
    15 Cl(35) Bbb    -0.0054    -0.280    -0.100    -0.093  0.9923 -0.1122 -0.0518
              Bcc     0.0140     0.735     0.262     0.245  0.1090  0.9922 -0.0612
 
              Baa    -0.0151    -2.020    -0.721    -0.674  0.2212  0.9678 -0.1202
    16 C(13)  Bbb     0.0019     0.259     0.092     0.086 -0.0820  0.1413  0.9866
              Bcc     0.0131     1.761     0.628     0.587  0.9718 -0.2084  0.1106
 
              Baa    -0.0080    -1.079    -0.385    -0.360  0.2635  0.9478 -0.1794
    17 C(13)  Bbb    -0.0028    -0.370    -0.132    -0.123  0.0554  0.1708  0.9837
              Bcc     0.0108     1.449     0.517     0.483  0.9631 -0.2692 -0.0075
 
              Baa    -0.0030    -0.400    -0.143    -0.134  0.6797  0.7043  0.2049
    18 C(13)  Bbb    -0.0022    -0.297    -0.106    -0.099 -0.0380 -0.2451  0.9687
              Bcc     0.0052     0.698     0.249     0.233  0.7325 -0.6663 -0.1398
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.6790  0.2779  0.6795
    19 H(1)   Bbb    -0.0018    -0.980    -0.350    -0.327  0.3296  0.7117 -0.6204
              Bcc     0.0037     1.999     0.713     0.667  0.6560 -0.6452 -0.3917
 
              Baa    -0.0032    -1.726    -0.616    -0.576  0.7217  0.3963  0.5675
    20 H(1)   Bbb    -0.0031    -1.629    -0.581    -0.544 -0.4407 -0.3691  0.8183
              Bcc     0.0063     3.356     1.197     1.119 -0.5337  0.8407  0.0917
 
              Baa    -0.0015    -0.814    -0.291    -0.272  0.5731  0.7348  0.3628
    21 H(1)   Bbb    -0.0015    -0.800    -0.286    -0.267 -0.1957 -0.3072  0.9313
              Bcc     0.0030     1.615     0.576     0.539  0.7958 -0.6047 -0.0323
 
              Baa    -0.0788    -3.038    -1.084    -1.013 -0.3321  0.7732 -0.5402
    22 N(14)  Bbb    -0.0777    -2.999    -1.070    -1.000  0.5707  0.6207  0.5376
              Bcc     0.1565     6.036     2.154     2.014  0.7510 -0.1298 -0.6474
 
              Baa    -0.0034    -1.788    -0.638    -0.596  0.1011  0.9744  0.2007
    23 H(1)   Bbb    -0.0024    -1.301    -0.464    -0.434  0.2080 -0.2180  0.9535
              Bcc     0.0058     3.089     1.102     1.031  0.9729 -0.0546 -0.2247
 
              Baa    -0.0138    -7.338    -2.618    -2.448  0.6666  0.2245  0.7108
    24 H(1)   Bbb    -0.0063    -3.354    -1.197    -1.119 -0.4569  0.8765  0.1517
              Bcc     0.0200    10.692     3.815     3.567 -0.5889 -0.4259  0.6869
 
              Baa    -0.0140    -7.445    -2.657    -2.484 -0.2734  0.7950 -0.5416
    25 H(1)   Bbb    -0.0054    -2.904    -1.036    -0.969  0.9172  0.3851  0.1023
              Bcc     0.0194    10.349     3.693     3.452 -0.2898  0.4688  0.8344
 
              Baa    -0.0116     0.838     0.299     0.279  0.2062  0.9663 -0.1541
    26 O(17)  Bbb    -0.0042     0.307     0.109     0.102 -0.0139  0.1603  0.9870
              Bcc     0.0158    -1.144    -0.408    -0.382  0.9784 -0.2014  0.0464
 
              Baa    -0.0025    -1.331    -0.475    -0.444  0.2012  0.9663 -0.1606
    27 H(1)   Bbb    -0.0019    -1.011    -0.361    -0.337 -0.5638  0.2483  0.7877
              Bcc     0.0044     2.342     0.836     0.781  0.8011 -0.0679  0.5947
 
              Baa    -0.0924     6.685     2.386     2.230 -0.6170  0.3243  0.7170
    28 O(17)  Bbb    -0.0760     5.501     1.963     1.835  0.3013  0.9391 -0.1654
              Bcc     0.1684   -12.186    -4.348    -4.065  0.7270 -0.1140  0.6772
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 10:16:30 2021, MaxMem=  4294967296 cpu:        28.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Thu Jul  1 10:16:39 2021, MaxMem=  4294967296 cpu:       137.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:16:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:20:15 2021, MaxMem=  4294967296 cpu:      3439.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.78624433D-01-5.63046981D+00-3.16300201D+00
 Polarizability= 1.75087778D+02 1.51131303D+00 1.45780474D+02
                 1.31735014D+00 2.89734430D+00 1.45765091D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000171673   -0.000905951   -0.000828467
      2        6          -0.001966667    0.001620902   -0.001784316
      3        6           0.000184500   -0.000254828    0.000500111
      4        1          -0.000159775    0.000026279   -0.000031308
      5        1          -0.000094272    0.000007821    0.000005939
      6        1           0.000414351    0.000293499   -0.000050355
      7        7           0.003724839    0.004183747    0.001180684
      8        1           0.000034010   -0.000028351    0.000006999
      9        1          -0.005331043   -0.005137050   -0.000511475
     10        1           0.000816637    0.000714147    0.000832947
     11        8           0.000686377    0.000361632    0.000990869
     12        1          -0.000413912   -0.000143990   -0.000183807
     13        8           0.000393006    0.000967110    0.000289156
     14       29          -0.001539260   -0.006404038   -0.000281282
     15       17           0.000620046    0.003069611   -0.001367088
     16        6          -0.000114409   -0.001933711   -0.001576548
     17        6           0.003836912    0.000937195   -0.002753964
     18        6          -0.000818631    0.000371705    0.000521820
     19        1           0.000270543    0.000152214    0.000001655
     20        1          -0.000102861    0.000013295   -0.000225874
     21        1          -0.000089226   -0.000321884    0.000323516
     22        7          -0.000047103   -0.001125506    0.007436656
     23        1          -0.000586669    0.000320730    0.000152307
     24        1          -0.003850203    0.004264682   -0.005066458
     25        1           0.005141471   -0.003448554    0.000239451
     26        8          -0.000785419    0.001080960    0.001421985
     27        1           0.000021018    0.000006949   -0.000097085
     28        8          -0.000415933    0.001311384    0.000853930
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007436656 RMS     0.002044507
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:20:16 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.007320268 RMS     0.001119219
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11192D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00062   0.00174   0.00238   0.00258   0.00304
     Eigenvalues ---    0.00326   0.00355   0.00533   0.00900   0.01123
     Eigenvalues ---    0.01242   0.01305   0.01565   0.01762   0.02001
     Eigenvalues ---    0.02576   0.03089   0.03205   0.03494   0.03566
     Eigenvalues ---    0.04011   0.04167   0.04397   0.04609   0.04686
     Eigenvalues ---    0.04746   0.04828   0.04834   0.04947   0.04975
     Eigenvalues ---    0.05122   0.05338   0.05542   0.05858   0.06231
     Eigenvalues ---    0.07661   0.08026   0.09288   0.09985   0.12215
     Eigenvalues ---    0.12825   0.13324   0.13373   0.13607   0.15861
     Eigenvalues ---    0.16244   0.16565   0.17219   0.17290   0.17725
     Eigenvalues ---    0.20714   0.21334   0.23763   0.25286   0.28831
     Eigenvalues ---    0.30027   0.31379   0.32196   0.33913   0.34200
     Eigenvalues ---    0.36027   0.36231   0.36282   0.36331   0.36365
     Eigenvalues ---    0.36618   0.37017   0.37175   0.45022   0.45971
     Eigenvalues ---    0.46549   0.47191   0.50535   0.51328   0.55354
     Eigenvalues ---    0.56048   0.80508   0.83098
 Eigenvalue     1 is  -6.18D-04 should be greater than     0.000000 Eigenvector:
                          D36       D40       D35       D32       D39
   1                   -0.27380  -0.26138  -0.25806  -0.25291  -0.24564
                          D31       D50       D49       D48       A29
   1                   -0.23717  -0.20042  -0.19447  -0.18348  -0.16376
 RFO step:  Lambda=-2.30717695D-03 EMin=-6.18005158D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.811
 Iteration  1 RMS(Cart)=  0.11086075 RMS(Int)=  0.00757876
 Iteration  2 RMS(Cart)=  0.01082141 RMS(Int)=  0.00144122
 Iteration  3 RMS(Cart)=  0.00020053 RMS(Int)=  0.00143626
 Iteration  4 RMS(Cart)=  0.00000102 RMS(Int)=  0.00143626
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00143626
 ITry= 1 IFail=0 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86743  -0.00018   0.00000  -0.00367  -0.00586   2.86156
    R2        2.46412  -0.00076   0.00000  -0.00447  -0.00447   2.45965
    R3        2.30349  -0.00045   0.00000   0.00248   0.00157   2.30505
    R4        2.88119  -0.00008   0.00000   0.00064   0.00064   2.88183
    R5        2.77464   0.00156   0.00000   0.00351   0.00255   2.77719
    R6        2.05744  -0.00003   0.00000  -0.00105  -0.00105   2.05640
    R7        2.04880   0.00000   0.00000  -0.00010  -0.00010   2.04870
    R8        2.05200   0.00001   0.00000  -0.00044  -0.00044   2.05156
    R9        2.05136  -0.00026   0.00000  -0.00066  -0.00066   2.05070
   R10        1.91952  -0.00640   0.00000  -0.01034  -0.01034   1.90917
   R11        1.91147   0.00017   0.00000   0.00003   0.00003   1.91150
   R12        3.84065   0.00251   0.00000   0.04839   0.04989   3.89053
   R13        1.81316   0.00023   0.00000   0.00044   0.00044   1.81361
   R14        3.84279  -0.00042   0.00000  -0.07084  -0.06946   3.77333
   R15        4.67093  -0.00326   0.00000  -0.05051  -0.05051   4.62042
   R16        3.85342   0.00319   0.00000  -0.00654  -0.00919   3.84424
   R17        3.82414  -0.00054   0.00000   0.02761   0.02547   3.84961
   R18        2.84715  -0.00013   0.00000   0.00084   0.00453   2.85169
   R19        2.45703  -0.00161   0.00000  -0.00122  -0.00122   2.45580
   R20        2.31055  -0.00044   0.00000  -0.00133   0.00059   2.31114
   R21        2.88629  -0.00013   0.00000  -0.00029  -0.00029   2.88601
   R22        2.77390   0.00221   0.00000   0.00696   0.00822   2.78211
   R23        2.05244  -0.00049   0.00000  -0.00135  -0.00135   2.05109
   R24        2.04958   0.00016   0.00000   0.00078   0.00078   2.05036
   R25        2.05263   0.00020   0.00000   0.00122   0.00122   2.05385
   R26        2.04791  -0.00028   0.00000  -0.00024  -0.00024   2.04767
   R27        1.92570  -0.00732   0.00000  -0.01199  -0.01199   1.91371
   R28        1.91642  -0.00472   0.00000  -0.00824  -0.00824   1.90817
   R29        1.82103   0.00005   0.00000  -0.00003  -0.00003   1.82100
    A1        2.09129  -0.00009   0.00000   0.00336   0.00393   2.09521
    A2        2.12292   0.00001   0.00000  -0.00097  -0.00213   2.12079
    A3        2.06839   0.00009   0.00000  -0.00219  -0.00161   2.06679
    A4        1.98647   0.00013   0.00000  -0.00443  -0.00420   1.98227
    A5        1.88050  -0.00041   0.00000  -0.00275  -0.00398   1.87652
    A6        1.83159   0.00031   0.00000   0.00353   0.00398   1.83557
    A7        1.96915   0.00002   0.00000   0.00097   0.00181   1.97096
    A8        1.90674  -0.00013   0.00000   0.00108   0.00078   1.90752
    A9        1.88180   0.00010   0.00000   0.00210   0.00205   1.88385
   A10        1.89854   0.00021   0.00000   0.00081   0.00081   1.89935
   A11        1.94041   0.00025   0.00000   0.00073   0.00073   1.94113
   A12        1.95909  -0.00055   0.00000  -0.00302  -0.00302   1.95607
   A13        1.89943  -0.00009   0.00000   0.00110   0.00110   1.90053
   A14        1.86798  -0.00001   0.00000   0.00008   0.00008   1.86807
   A15        1.89622   0.00020   0.00000   0.00039   0.00039   1.89661
   A16        1.93128  -0.00180   0.00000  -0.01766  -0.01826   1.91303
   A17        1.92367   0.00066   0.00000   0.00061   0.00013   1.92381
   A18        1.95884  -0.00012   0.00000  -0.00535  -0.00352   1.95533
   A19        1.86998  -0.00066   0.00000  -0.00572  -0.00558   1.86440
   A20        1.94137   0.00237   0.00000   0.02801   0.02719   1.96855
   A21        1.83429  -0.00038   0.00000   0.00101   0.00072   1.83501
   A22        1.98663   0.00072   0.00000   0.00110   0.00110   1.98773
   A23        2.00495   0.00126   0.00000   0.02534   0.02825   2.03319
   A24        1.41233  -0.00071   0.00000  -0.00034  -0.00406   1.40827
   A25        1.70653  -0.00015   0.00000   0.04557   0.04579   1.75232
   A26        1.73517   0.00094   0.00000   0.02074   0.01794   1.75312
   A27        2.83991  -0.00038   0.00000  -0.08115  -0.08108   2.75882
   A28        1.71493   0.00104   0.00000   0.05023   0.05092   1.76586
   A29        2.72450   0.00017   0.00000   0.13495   0.13331   2.85780
   A30        1.59536   0.00035   0.00000  -0.00879   0.00278   1.59814
   A31        1.83818  -0.00123   0.00000  -0.18878  -0.18714   1.65104
   A32        1.72171   0.00054   0.00000   0.04555   0.04498   1.76670
   A33        1.42033  -0.00066   0.00000  -0.00454   0.00087   1.42119
   A34        2.00624  -0.00132   0.00000  -0.00556  -0.00640   1.99984
   A35        2.13671   0.00019   0.00000   0.00040   0.00204   2.13876
   A36        2.14001   0.00114   0.00000   0.00513   0.00430   2.14431
   A37        1.91529   0.00079   0.00000  -0.00014  -0.00140   1.91389
   A38        1.87700  -0.00045   0.00000  -0.00342  -0.00181   1.87518
   A39        1.87724  -0.00006   0.00000   0.00807   0.00812   1.88536
   A40        1.95247  -0.00051   0.00000  -0.00861  -0.00891   1.94356
   A41        1.90623   0.00005   0.00000   0.00311   0.00347   1.90970
   A42        1.93393   0.00020   0.00000   0.00154   0.00100   1.93493
   A43        1.90491   0.00021   0.00000   0.00042   0.00041   1.90532
   A44        1.93561   0.00022   0.00000   0.00285   0.00285   1.93846
   A45        1.92956  -0.00065   0.00000  -0.00393  -0.00393   1.92563
   A46        1.89900   0.00002   0.00000   0.00182   0.00182   1.90082
   A47        1.89282   0.00007   0.00000  -0.00097  -0.00097   1.89184
   A48        1.90119   0.00012   0.00000  -0.00019  -0.00018   1.90101
   A49        1.93880  -0.00039   0.00000   0.00165  -0.00231   1.93649
   A50        1.86365  -0.00054   0.00000  -0.03665  -0.03583   1.82783
   A51        1.93284   0.00259   0.00000   0.04942   0.05130   1.98414
   A52        1.91764   0.00124   0.00000   0.01186   0.01251   1.93015
   A53        1.93812  -0.00184   0.00000  -0.01468  -0.01387   1.92425
   A54        1.87001  -0.00102   0.00000  -0.01297  -0.01305   1.85696
   A55        1.93836   0.00011   0.00000   0.00137   0.00137   1.93973
   A56        1.98850   0.00131   0.00000  -0.00434  -0.00910   1.97940
    D1        0.79655   0.00000   0.00000   0.02719   0.02722   0.82377
    D2        2.99400  -0.00021   0.00000   0.02316   0.02354   3.01754
    D3       -1.28721  -0.00012   0.00000   0.02601   0.02599  -1.26121
    D4       -2.38243   0.00033   0.00000   0.03357   0.03391  -2.34852
    D5       -0.18498   0.00012   0.00000   0.02953   0.03023  -0.15475
    D6        1.81700   0.00021   0.00000   0.03239   0.03268   1.84968
    D7       -0.02832   0.00005   0.00000   0.01375   0.01388  -0.01444
    D8       -3.13369  -0.00027   0.00000   0.00755   0.00742  -3.12627
    D9       -0.01973  -0.00011   0.00000   0.00406   0.00403  -0.01570
   D10        3.08495   0.00022   0.00000   0.01047   0.01072   3.09568
   D11        3.12370  -0.00019   0.00000  -0.00355  -0.00398   3.11972
   D12        1.03241  -0.00037   0.00000  -0.00588  -0.00630   1.02611
   D13       -1.09571  -0.00041   0.00000  -0.00476  -0.00518  -1.10089
   D14        0.97387   0.00025   0.00000   0.00289   0.00324   0.97712
   D15       -1.11741   0.00007   0.00000   0.00056   0.00092  -1.11649
   D16        3.03765   0.00003   0.00000   0.00168   0.00204   3.03969
   D17       -1.11893   0.00019   0.00000  -0.00113  -0.00106  -1.11999
   D18        3.07297   0.00002   0.00000  -0.00345  -0.00338   3.06958
   D19        0.94485  -0.00002   0.00000  -0.00233  -0.00226   0.94258
   D20        2.47031   0.00146   0.00000  -0.03390  -0.03372   2.43658
   D21       -1.74768  -0.00007   0.00000  -0.05156  -0.05163  -1.79932
   D22        0.29033  -0.00019   0.00000  -0.05323  -0.05282   0.23751
   D23       -1.60522   0.00132   0.00000  -0.04105  -0.04090  -1.64612
   D24        0.45997  -0.00020   0.00000  -0.05871  -0.05881   0.40117
   D25        2.49798  -0.00033   0.00000  -0.06038  -0.05999   2.43799
   D26        0.50188   0.00124   0.00000  -0.03766  -0.03738   0.46451
   D27        2.56708  -0.00028   0.00000  -0.05533  -0.05528   2.51179
   D28       -1.67810  -0.00040   0.00000  -0.05699  -0.05647  -1.73457
   D29       -0.24863   0.00015   0.00000   0.04421   0.04432  -0.20431
   D30       -1.94474  -0.00085   0.00000  -0.00041  -0.00079  -1.94553
   D31        2.47033   0.00027   0.00000   0.18059   0.17956   2.64989
   D32        0.87788  -0.00045   0.00000   0.14829   0.14906   1.02694
   D33       -2.42305   0.00080   0.00000   0.05009   0.05028  -2.37276
   D34        2.16403  -0.00020   0.00000   0.00548   0.00518   2.16920
   D35        0.29591   0.00092   0.00000   0.18647   0.18552   0.48144
   D36       -1.29653   0.00021   0.00000   0.15417   0.15502  -1.14151
   D37        1.84228   0.00065   0.00000   0.04266   0.04302   1.88530
   D38        0.14617  -0.00035   0.00000  -0.00195  -0.00209   0.14408
   D39       -1.72194   0.00077   0.00000   0.17904   0.17825  -1.54369
   D40        2.96880   0.00005   0.00000   0.14674   0.14775   3.11655
   D41        0.15225   0.00006   0.00000  -0.02698  -0.02713   0.12513
   D42        1.83858  -0.00034   0.00000   0.01226   0.01204   1.85062
   D43       -1.46698  -0.00066   0.00000  -0.07059  -0.07285  -1.53983
   D44       -2.71764   0.00032   0.00000   0.05941   0.06120  -2.65644
   D45       -2.55409   0.00044   0.00000   0.10552   0.10386  -2.45023
   D46        1.63841  -0.00051   0.00000   0.11281   0.11165   1.75006
   D47       -0.39180  -0.00034   0.00000   0.12332   0.12215  -0.26966
   D48       -1.00379   0.00083   0.00000   0.16757   0.16887  -0.83492
   D49       -3.09447  -0.00012   0.00000   0.17486   0.17666  -2.91781
   D50        1.15850   0.00005   0.00000   0.18537   0.18716   1.34566
   D51        1.96952   0.00058   0.00000   0.09253   0.09231   2.06183
   D52       -0.12116  -0.00037   0.00000   0.09981   0.10010  -0.02106
   D53       -2.15137  -0.00020   0.00000   0.11032   0.11060  -2.04078
   D54        0.28233   0.00003   0.00000   0.02338   0.02226   0.30459
   D55       -1.80835  -0.00092   0.00000   0.03066   0.03005  -1.77830
   D56        2.44462  -0.00075   0.00000   0.04117   0.04055   2.48517
   D57        1.49317   0.00059   0.00000   0.03544   0.03420   1.52736
   D58        2.59464  -0.00018   0.00000   0.13261   0.12939   2.72404
   D59       -1.96812   0.00096   0.00000   0.18427   0.18430  -1.78382
   D60       -0.14749  -0.00044   0.00000  -0.01387  -0.01279  -0.16027
   D61        1.25122   0.00034   0.00000   0.02882   0.02874   1.27997
   D62       -2.90438  -0.00009   0.00000   0.01614   0.01599  -2.88839
   D63       -0.82061  -0.00013   0.00000   0.02046   0.02060  -0.80001
   D64       -1.86844   0.00006   0.00000   0.03048   0.03113  -1.83732
   D65        0.25914  -0.00036   0.00000   0.01779   0.01837   0.27751
   D66        2.34290  -0.00041   0.00000   0.02212   0.02298   2.36589
   D67       -3.11082  -0.00007   0.00000   0.00403   0.00437  -3.10645
   D68        0.00880   0.00019   0.00000   0.00230   0.00195   0.01075
   D69       -0.02626   0.00053   0.00000   0.00063  -0.00058  -0.02684
   D70        3.13893   0.00026   0.00000   0.00256   0.00213   3.14107
   D71       -3.09569  -0.00008   0.00000  -0.00870  -0.00820  -3.10389
   D72        1.09561  -0.00038   0.00000  -0.01299  -0.01249   1.08312
   D73       -1.01514  -0.00025   0.00000  -0.01202  -0.01152  -1.02666
   D74        1.10565   0.00028   0.00000   0.00114   0.00057   1.10623
   D75       -0.98623  -0.00001   0.00000  -0.00315  -0.00371  -0.98994
   D76       -3.09698   0.00012   0.00000  -0.00218  -0.00274  -3.09973
   D77       -1.04183   0.00033   0.00000   0.00282   0.00288  -1.03895
   D78       -3.13371   0.00004   0.00000  -0.00147  -0.00140  -3.13512
   D79        1.03872   0.00016   0.00000  -0.00050  -0.00043   1.03829
   D80       -0.34817   0.00018   0.00000  -0.02848  -0.02722  -0.37539
   D81        1.71006   0.00005   0.00000  -0.06527  -0.06503   1.64503
   D82       -2.50745  -0.00156   0.00000  -0.08290  -0.08190  -2.58935
   D83        1.75611   0.00056   0.00000  -0.03608  -0.03543   1.72069
   D84       -2.46884   0.00043   0.00000  -0.07288  -0.07323  -2.54207
   D85       -0.40317  -0.00118   0.00000  -0.09050  -0.09011  -0.49327
   D86       -2.39537   0.00042   0.00000  -0.03702  -0.03648  -2.43186
   D87       -0.33714   0.00029   0.00000  -0.07381  -0.07429  -0.41143
   D88        1.72853  -0.00132   0.00000  -0.09144  -0.09117   1.63737
         Item               Value     Threshold  Converged?
 Maximum Force            0.007320     0.000450     NO 
 RMS     Force            0.001119     0.000300     NO 
 Maximum Displacement     0.438739     0.001800     NO 
 RMS     Displacement     0.115552     0.001200     NO 
 Predicted change in Energy=-1.636215D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:20:19 2021, MaxMem=  4294967296 cpu:        48.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.620431   -0.369254   -1.126456
      2          6           0       -2.793444    0.783820   -0.160272
      3          6           0       -4.076282    0.704594    0.660506
      4          1           0       -4.110998    1.550371    1.337844
      5          1           0       -4.115581   -0.212201    1.240642
      6          1           0       -4.963102    0.759689    0.037500
      7          7           0       -1.584143    0.848529    0.672315
      8          1           0       -2.819620    1.675761   -0.783115
      9          1           0       -1.319416    1.813568    0.811264
     10          1           0       -1.768957    0.460900    1.588156
     11          8           0       -3.609959   -0.734655   -1.888988
     12          1           0       -4.410996   -0.222477   -1.758325
     13          8           0       -1.556166   -0.955107   -1.235930
     14         29           0       -0.054784   -0.295103   -0.096937
     15         17           0        0.069812   -2.058933    1.591703
     16          6           0        2.392179   -0.343203   -1.375809
     17          6           0        2.626811    0.784090   -0.400420
     18          6           0        2.612546    2.118051   -1.143863
     19          1           0        2.819798    2.919199   -0.442120
     20          1           0        1.645709    2.296844   -1.607003
     21          1           0        3.377298    2.129461   -1.911438
     22          7           0        1.558451    0.722298    0.610646
     23          1           0        3.600241    0.635898    0.056247
     24          1           0        1.862765    0.192718    1.418411
     25          1           0        1.338743    1.649739    0.944115
     26          8           0        3.401852   -0.606915   -2.150314
     27          1           0        3.188096   -1.311270   -2.772228
     28          8           0        1.327332   -0.940483   -1.447169
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514274   0.000000
     3  C    2.542810   1.525001   0.000000
     4  H    3.461145   2.137264   1.084126   0.000000
     5  H    2.804156   2.168562   1.085641   1.765255   0.000000
     6  H    2.849107   2.178787   1.085182   1.744177   1.763636
     7  N    2.406754   1.469625   2.496320   2.705644   2.802913
     8  H    2.083182   1.088199   2.146254   2.486332   3.056061
     9  H    3.195640   2.043776   2.975376   2.852979   3.479460
    10  H    2.963661   2.052035   2.498734   2.595141   2.465861
    11  O    1.301591   2.441501   2.964594   3.985578   3.212974
    12  H    1.904449   2.486541   2.611942   3.580398   3.013500
    13  O    1.219782   2.389930   3.563995   4.407823   3.638121
    14  Cu   2.765494   2.944206   4.212549   4.681586   4.276221
    15  Cl   4.181007   4.398738   5.068955   5.529077   4.588156
    16  C    5.018876   5.444116   6.861883   7.296632   7.015263
    17  C    5.421336   5.425572   6.786998   7.000487   7.010387
    18  C    5.794052   5.654410   7.070646   7.189379   7.508903
    19  H    6.393617   6.012302   7.326404   7.285459   7.793384
    20  H    5.053608   4.907989   6.357518   6.509149   6.899047
    21  H    6.544656   6.554036   8.012552   8.183383   8.459445
    22  N    4.655327   4.420078   5.634982   5.775567   5.784879
    23  H    6.411387   6.399060   7.700575   7.870322   7.852132
    24  H    5.185673   4.951961   6.009053   6.126627   5.994679
    25  H    4.902923   4.363995   5.504201   5.464849   5.770996
    26  O    6.113318   6.654029   8.095879   8.559442   8.256281
    27  H    6.110233   6.854965   8.283632   8.852031   8.405640
    28  O    4.001748   4.648668   6.028898   6.598187   6.113920
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439222   0.000000
     8  H    2.471257   2.080623   0.000000
     9  H    3.871152   1.010291   2.193547   0.000000
    10  H    3.563196   1.011522   2.864037   1.623379   0.000000
    11  O    2.788444   3.629143   2.767255   4.362499   4.112077
    12  H    2.120014   3.878939   2.662108   4.506233   4.318138
    13  O    4.021115   2.625887   2.953443   3.451466   3.166358
    14  Cu   5.022176   2.058782   3.464025   2.621187   2.519816
    15  Cl   5.974144   3.469031   5.285501   4.187518   3.119399
    16  C    7.570599   4.628841   5.620530   4.817768   5.171724
    17  C    7.602575   4.345922   5.532192   4.254493   4.835459
    18  C    7.786605   4.745775   5.462068   4.401767   5.422882
    19  H    8.091172   4.992428   5.784934   4.463910   5.587659
    20  H    6.981663   4.210089   4.582980   3.856623   5.023910
    21  H    8.673921   5.738681   6.315121   5.438016   6.443228
    22  N    6.546797   3.145733   4.692459   3.084354   3.477859
    23  H    8.564258   5.225188   6.557474   5.114683   5.586203
    24  H    6.987190   3.587188   5.382459   3.622438   3.645565
    25  H    6.428638   3.042873   4.502886   2.666514   3.389089
    26  O    8.753661   5.911488   6.766577   6.076188   6.469440
    27  H    8.867101   6.269280   6.997970   6.551618   6.835636
    28  O    6.683141   4.021126   4.948021   4.437408   4.556762
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959719   0.000000
    13  O    2.166368   2.993276   0.000000
    14  Cu   4.005487   4.662840   1.996762   0.000000
    15  Cl   5.235422   5.888370   3.443508   2.445021   0.000000
    16  C    6.036742   6.814990   3.997927   2.761422   4.140440
    17  C    6.589364   7.237943   4.606537   2.906494   4.311563
    18  C    6.885689   7.428714   5.179859   3.746200   5.603215
    19  H    7.535640   7.992929   5.898258   4.325981   6.039923
    20  H    6.073842   6.561521   4.578743   3.448212   5.629207
    21  H    7.551518   8.137111   5.857468   4.577128   6.383894
    22  N    5.923120   6.491451   3.990535   2.034283   3.303599
    23  H    7.592717   8.258899   5.548834   3.774842   4.699327
    24  H    6.461394   7.044439   4.477959   2.492236   2.883513
    25  H    6.180733   6.623283   4.462994   2.609237   3.972884
    26  O    7.017842   7.832116   5.053640   4.032606   5.216660
    27  H    6.879401   7.743363   4.999509   4.325049   5.415403
    28  O    4.961291   5.791438   2.891262   2.037126   3.473763
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509047   0.000000
    18  C    2.481962   1.527208   0.000000
    19  H    3.420219   2.144219   1.085004   0.000000
    20  H    2.753274   2.169523   1.086848   1.767134   0.000000
    21  H    2.715037   2.157876   1.083580   1.758802   1.766096
    22  N    2.403413   1.472231   2.477407   2.743299   2.721172
    23  H    2.113963   1.085390   2.147693   2.463925   3.057014
    24  H    2.893985   2.059522   3.291554   3.436741   3.691556
    25  H    3.234747   2.053349   2.490289   2.393053   2.649750
    26  O    1.299555   2.365949   3.010214   3.961085   3.436720
    27  H    1.876333   3.214195   3.839672   4.843751   4.093311
    28  O    1.223002   2.399683   3.331426   4.258488   3.256869
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413095   0.000000
    23  H    2.480366   2.117482   0.000000
    24  H    4.139163   1.012692   2.251826   0.000000
    25  H    3.541189   1.009763   2.632595   1.619403   0.000000
    26  O    2.746893   3.576008   2.540247   3.967871   4.350218
    27  H    3.551815   4.270243   3.458555   4.645421   5.098911
    28  O    3.720546   2.655721   3.148230   3.127679   3.525282
                   26         27         28
    26  O    0.000000
    27  H    0.963631   0.000000
    28  O    2.215697   2.314241   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.82D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.352214   -0.795496    0.816990
      2          6           0       -2.602205   -0.823029   -0.676252
      3          6           0       -3.983139   -0.311928   -1.073018
      4          1           0       -4.071099   -0.344269   -2.153087
      5          1           0       -4.135117    0.709611   -0.738390
      6          1           0       -4.778300   -0.931163   -0.670665
      7          7           0       -1.509962   -0.080979   -1.321361
      8          1           0       -2.510547   -1.869282   -0.961087
      9          1           0       -1.226308   -0.559969   -2.164448
     10          1           0       -1.828143    0.837966   -1.599709
     11          8           0       -3.248166   -1.264290    1.636527
     12          1           0       -4.037759   -1.594043    1.201940
     13          8           0       -1.307630   -0.369349    1.280790
     14         29           0        0.058433    0.260733   -0.032194
     15         17           0       -0.110162    2.685237    0.235169
     16          6           0        2.647028   -0.369341    0.694190
     17          6           0        2.798615   -0.322014   -0.806479
     18          6           0        2.935863   -1.741086   -1.353986
     19          1           0        3.082605   -1.695866   -2.428070
     20          1           0        2.045684   -2.328413   -1.144542
     21          1           0        3.793856   -2.233760   -0.912095
     22          7           0        1.606093    0.349186   -1.349476
     23          1           0        3.697421    0.241652   -1.035608
     24          1           0        1.780725    1.338725   -1.475414
     25          1           0        1.382982   -0.019369   -2.262717
     26          8           0        3.737294   -0.660305    1.338784
     27          1           0        3.577679   -0.707792    2.287917
     28          8           0        1.576990   -0.175359    1.253765
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7804955      0.3227007      0.3033743
 Leave Link  202 at Thu Jul  1 10:20:19 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.1526158736 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2188
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.67%
 GePol: Cavity surface area                          =    297.585 Ang**2
 GePol: Cavity volume                                =    305.624 Ang**3
 Leave Link  301 at Thu Jul  1 10:20:19 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.07D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:20:21 2021, MaxMem=  4294967296 cpu:        15.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:20:21 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996314   -0.085033    0.003418    0.010796 Ang=  -9.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04827727214    
 Leave Link  401 at Thu Jul  1 10:20:25 2021, MaxMem=  4294967296 cpu:        63.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14362032.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    329.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   1533    646.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    126.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.78D-12 for   1945   1614.
 E= -2747.55467219035    
 DIIS: error= 8.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55467219035     IErMin= 1 ErrMin= 8.20D-03
 ErrMax= 8.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 2.18D-01
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.441 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 GapD=    0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.83D-03 MaxDP=3.20D-01              OVMax= 3.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.83D-03    CP:  1.00D+00
 E= -2747.58662241398     Delta-E=       -0.031950223628 Rises=F Damp=F
 DIIS: error= 6.05D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58662241398     IErMin= 2 ErrMin= 6.05D-04
 ErrMax= 6.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.18D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03
 Coeff-Com: -0.410D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.407D-01 0.104D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.88D-04 MaxDP=6.41D-02 DE=-3.20D-02 OVMax= 9.29D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.52D-04    CP:  9.99D-01  1.07D+00
 E= -2747.58791506466     Delta-E=       -0.001292650681 Rises=F Damp=F
 DIIS: error= 3.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58791506466     IErMin= 3 ErrMin= 3.61D-04
 ErrMax= 3.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 2.62D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03
 Coeff-Com: -0.211D-01 0.339D+00 0.683D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.211D-01 0.337D+00 0.684D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=3.19D-02 DE=-1.29D-03 OVMax= 4.24D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.48D-04    CP:  1.00D+00  1.07D+00  9.45D-01
 E= -2747.58812757823     Delta-E=       -0.000212513572 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58812757823     IErMin= 4 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 9.37D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com:  0.516D-03-0.113D+00 0.332D+00 0.781D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.515D-03-0.113D+00 0.331D+00 0.781D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.03D-02 DE=-2.13D-04 OVMax= 4.50D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.54D-05    CP:  1.00D+00  1.08D+00  1.10D+00  1.16D+00
 E= -2747.58825391912     Delta-E=       -0.000126340886 Rises=F Damp=F
 DIIS: error= 2.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58825391912     IErMin= 5 ErrMin= 2.21D-04
 ErrMax= 2.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 3.01D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
 Coeff-Com:  0.106D-02-0.574D-01 0.934D-01 0.297D+00 0.666D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.106D-02-0.573D-01 0.932D-01 0.297D+00 0.666D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.91D-05 MaxDP=6.56D-03 DE=-1.26D-04 OVMax= 2.97D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.38D-05    CP:  1.00D+00  1.08D+00  1.12D+00  1.11D+00  1.20D+00
 E= -2747.58829851010     Delta-E=       -0.000044590983 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58829851010     IErMin= 6 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 4.56D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.256D-03 0.630D-01-0.190D+00-0.432D+00 0.407D-01 0.152D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.255D-03 0.628D-01-0.190D+00-0.431D+00 0.407D-01 0.152D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-04 MaxDP=1.69D-02 DE=-4.46D-05 OVMax= 7.71D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.92D-05    CP:  1.00D+00  1.08D+00  1.19D+00  1.10D+00  2.08D+00
                    CP:  2.87D+00
 E= -2747.58839470290     Delta-E=       -0.000096192801 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58839470290     IErMin= 7 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 3.09D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.967D-03 0.466D-01-0.637D-01-0.208D+00-0.589D+00-0.175D+00
 Coeff-Com:  0.199D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.966D-03 0.465D-01-0.636D-01-0.208D+00-0.588D+00-0.175D+00
 Coeff:      0.199D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=2.94D-02 DE=-9.62D-05 OVMax= 1.35D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.97D-04    CP:  1.00D+00  1.08D+00  1.22D+00  1.24D+00  3.00D+00
                    CP:  3.00D+00  1.76D+00
 E= -2747.58852064004     Delta-E=       -0.000125937139 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58852064004     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 2.13D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.316D-03-0.341D-01 0.144D+00 0.304D+00-0.357D+00-0.156D+01
 Coeff-Com:  0.107D+01 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.316D-03-0.340D-01 0.144D+00 0.303D+00-0.356D+00-0.156D+01
 Coeff:      0.107D+01 0.143D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.04D-04 MaxDP=3.59D-02 DE=-1.26D-04 OVMax= 1.66D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.00D+00  1.08D+00  1.28D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -2747.58860896897     Delta-E=       -0.000088328936 Rises=F Damp=F
 DIIS: error= 6.73D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58860896897     IErMin= 9 ErrMin= 6.73D-05
 ErrMax= 6.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-06 BMatP= 1.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.420D-01 0.116D+00 0.280D+00 0.330D-01-0.902D+00
 Coeff-Com: -0.190D+00 0.899D+00 0.805D+00
 Coeff:      0.229D-03-0.420D-01 0.116D+00 0.280D+00 0.330D-01-0.902D+00
 Coeff:     -0.190D+00 0.899D+00 0.805D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.53D-04 MaxDP=1.76D-02 DE=-8.83D-05 OVMax= 8.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.04D-05    CP:  1.00D+00  1.08D+00  1.33D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.29D+00
 E= -2747.58862722822     Delta-E=       -0.000018259246 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58862722822     IErMin=10 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 5.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-03-0.112D-01 0.204D-01 0.597D-01 0.913D-01-0.810D-01
 Coeff-Com: -0.286D+00 0.677D-01 0.379D+00 0.760D+00
 Coeff:      0.156D-03-0.112D-01 0.204D-01 0.597D-01 0.913D-01-0.810D-01
 Coeff:     -0.286D+00 0.677D-01 0.379D+00 0.760D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.70D-05 MaxDP=7.12D-03 DE=-1.83D-05 OVMax= 2.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.51D-05    CP:  1.00D+00  1.08D+00  1.35D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.46D+00  1.34D+00
 E= -2747.58862980240     Delta-E=       -0.000002574179 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58862980240     IErMin=11 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 1.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-04 0.116D-01-0.322D-01-0.773D-01-0.350D-02 0.229D+00
 Coeff-Com:  0.713D-01-0.312D+00-0.135D+00-0.276D-02 0.125D+01
 Coeff:     -0.623D-04 0.116D-01-0.322D-01-0.773D-01-0.350D-02 0.229D+00
 Coeff:      0.713D-01-0.312D+00-0.135D+00-0.276D-02 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=5.37D-03 DE=-2.57D-06 OVMax= 1.60D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  1.00D+00  1.08D+00  1.36D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.66D+00
                    CP:  1.79D+00
 E= -2747.58863132131     Delta-E=       -0.000001518911 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58863132131     IErMin=12 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 5.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04 0.426D-02-0.996D-02-0.256D-01-0.128D-01 0.544D-01
 Coeff-Com:  0.638D-01-0.953D-01-0.590D-01-0.150D+00 0.423D+00 0.807D+00
 Coeff:     -0.402D-04 0.426D-02-0.996D-02-0.256D-01-0.128D-01 0.544D-01
 Coeff:      0.638D-01-0.953D-01-0.590D-01-0.150D+00 0.423D+00 0.807D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=1.72D-03 DE=-1.52D-06 OVMax= 4.95D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  1.00D+00  1.08D+00  1.37D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.65D+00  1.72D+00
                    CP:  1.97D+00  1.15D+00
 E= -2747.58863183693     Delta-E=       -0.000000515615 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58863183693     IErMin=13 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 3.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04-0.535D-02 0.144D-01 0.353D-01 0.769D-02-0.960D-01
 Coeff-Com: -0.481D-01 0.140D+00 0.631D-01 0.267D-01-0.672D+00-0.693D-02
 Coeff-Com:  0.154D+01
 Coeff:      0.351D-04-0.535D-02 0.144D-01 0.353D-01 0.769D-02-0.960D-01
 Coeff:     -0.481D-01 0.140D+00 0.631D-01 0.267D-01-0.672D+00-0.693D-02
 Coeff:      0.154D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.62D-03 DE=-5.16D-07 OVMax= 8.58D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  1.00D+00  1.08D+00  1.37D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.71D+00  1.80D+00
                    CP:  2.12D+00  1.66D+00  2.59D+00
 E= -2747.58863258300     Delta-E=       -0.000000746077 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58863258300     IErMin=14 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-04-0.216D-02 0.385D-02 0.118D-01 0.137D-01-0.268D-02
 Coeff-Com: -0.599D-01 0.704D-01-0.605D-02 0.176D+00-0.633D+00-0.104D+01
 Coeff-Com:  0.711D+00 0.175D+01
 Coeff:      0.303D-04-0.216D-02 0.385D-02 0.118D-01 0.137D-01-0.268D-02
 Coeff:     -0.599D-01 0.704D-01-0.605D-02 0.176D+00-0.633D+00-0.104D+01
 Coeff:      0.711D+00 0.175D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=2.76D-03 DE=-7.46D-07 OVMax= 1.78D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  1.00D+00  1.08D+00  1.38D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00  1.96D+00
                    CP:  2.39D+00  2.80D+00  3.00D+00  2.59D+00
 E= -2747.58863353354     Delta-E=       -0.000000950540 Rises=F Damp=F
 DIIS: error= 6.61D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58863353354     IErMin=15 ErrMin= 6.61D-06
 ErrMax= 6.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-05 0.315D-02-0.999D-02-0.223D-01 0.551D-02 0.827D-01
 Coeff-Com: -0.707D-02-0.735D-01-0.583D-01 0.111D+00 0.135D+00-0.635D+00
 Coeff-Com: -0.645D+00 0.104D+01 0.107D+01
 Coeff:     -0.837D-05 0.315D-02-0.999D-02-0.223D-01 0.551D-02 0.827D-01
 Coeff:     -0.707D-02-0.735D-01-0.583D-01 0.111D+00 0.135D+00-0.635D+00
 Coeff:     -0.645D+00 0.104D+01 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.00D-03 DE=-9.51D-07 OVMax= 1.31D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.40D-06    CP:  1.00D+00  1.08D+00  1.39D+00  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  2.07D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2747.58863384663     Delta-E=       -0.000000313089 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58863384663     IErMin=16 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.746D-05 0.142D-02-0.400D-02-0.936D-02 0.668D-03 0.274D-01
 Coeff-Com:  0.288D-02-0.414D-01-0.146D-01 0.206D-01 0.257D+00 0.108D+00
 Coeff-Com: -0.513D+00-0.165D+00 0.325D+00 0.100D+01
 Coeff:     -0.746D-05 0.142D-02-0.400D-02-0.936D-02 0.668D-03 0.274D-01
 Coeff:      0.288D-02-0.414D-01-0.146D-01 0.206D-01 0.257D+00 0.108D+00
 Coeff:     -0.513D+00-0.165D+00 0.325D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.91D-06 MaxDP=9.49D-04 DE=-3.13D-07 OVMax= 4.32D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.00D+00  1.08D+00  1.39D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  2.09D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.50D+00
 E= -2747.58863388036     Delta-E=       -0.000000033732 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58863388036     IErMin=17 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-06-0.251D-03 0.846D-03 0.190D-02-0.157D-02-0.733D-02
 Coeff-Com:  0.319D-03 0.102D-01-0.370D-02-0.509D-03-0.217D-02 0.121D+00
 Coeff-Com:  0.277D-01-0.160D+00-0.152D+00 0.960D-01 0.107D+01
 Coeff:      0.257D-06-0.251D-03 0.846D-03 0.190D-02-0.157D-02-0.733D-02
 Coeff:      0.319D-03 0.102D-01-0.370D-02-0.509D-03-0.217D-02 0.121D+00
 Coeff:      0.277D-01-0.160D+00-0.152D+00 0.960D-01 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=5.59D-04 DE=-3.37D-08 OVMax= 8.77D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.01D-07    CP:  1.00D+00  1.08D+00  1.39D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  2.09D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.66D+00  1.41D+00
 E= -2747.58863388248     Delta-E=       -0.000000002118 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58863388248     IErMin=18 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-07-0.183D-03 0.607D-03 0.137D-02-0.918D-03-0.453D-02
 Coeff-Com:  0.114D-02 0.842D-02-0.236D-02-0.529D-02-0.468D-01 0.113D-01
 Coeff-Com:  0.104D+00-0.925D-02-0.956D-01-0.157D+00 0.298D+00 0.898D+00
 Coeff:      0.113D-07-0.183D-03 0.607D-03 0.137D-02-0.918D-03-0.453D-02
 Coeff:      0.114D-02 0.842D-02-0.236D-02-0.529D-02-0.468D-01 0.113D-01
 Coeff:      0.104D+00-0.925D-02-0.956D-01-0.157D+00 0.298D+00 0.898D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.89D-07 MaxDP=1.09D-04 DE=-2.12D-09 OVMax= 1.97D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.54D-07    CP:  1.00D+00  1.08D+00  1.39D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  2.10D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.67D+00  1.43D+00  1.05D+00
 E= -2747.58863388264     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58863388264     IErMin=19 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 3.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-06-0.734D-04 0.216D-03 0.504D-03 0.252D-04-0.162D-02
 Coeff-Com:  0.109D-03 0.164D-02 0.160D-02-0.231D-02-0.103D-01-0.938D-02
 Coeff-Com:  0.213D-01 0.840D-02-0.320D-02-0.326D-01-0.434D-01 0.155D+00
 Coeff-Com:  0.914D+00
 Coeff:      0.317D-06-0.734D-04 0.216D-03 0.504D-03 0.252D-04-0.162D-02
 Coeff:      0.109D-03 0.164D-02 0.160D-02-0.231D-02-0.103D-01-0.938D-02
 Coeff:      0.213D-01 0.840D-02-0.320D-02-0.326D-01-0.434D-01 0.155D+00
 Coeff:      0.914D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.52D-05 DE=-1.61D-10 OVMax= 5.50D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.58D-08    CP:  1.00D+00  1.08D+00  1.39D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  2.10D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.67D+00  1.43D+00  1.00D+00  1.14D+00
 E= -2747.58863388276     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58863388276     IErMin=20 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 8.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-06 0.746D-04-0.236D-03-0.542D-03 0.281D-03 0.179D-02
 Coeff-Com: -0.238D-03-0.304D-02 0.667D-03 0.129D-02 0.143D-01-0.598D-02
 Coeff-Com: -0.308D-01 0.629D-02 0.311D-01 0.429D-01-0.109D+00-0.256D+00
 Coeff-Com:  0.155D+00 0.115D+01
 Coeff:     -0.135D-06 0.746D-04-0.236D-03-0.542D-03 0.281D-03 0.179D-02
 Coeff:     -0.238D-03-0.304D-02 0.667D-03 0.129D-02 0.143D-01-0.598D-02
 Coeff:     -0.308D-01 0.629D-02 0.311D-01 0.429D-01-0.109D+00-0.256D+00
 Coeff:      0.155D+00 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=3.13D-05 DE=-1.19D-10 OVMax= 7.43D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58863388292     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58863388292     IErMin=20 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 4.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-04-0.912D-04-0.213D-03-0.799D-04 0.764D-03-0.152D-03
 Coeff-Com: -0.427D-03-0.126D-02 0.173D-02 0.412D-02 0.797D-02-0.942D-02
 Coeff-Com: -0.666D-02-0.409D-02 0.133D-01 0.457D-01-0.544D-01-0.621D+00
 Coeff-Com: -0.131D+00 0.176D+01
 Coeff:      0.306D-04-0.912D-04-0.213D-03-0.799D-04 0.764D-03-0.152D-03
 Coeff:     -0.427D-03-0.126D-02 0.173D-02 0.412D-02 0.797D-02-0.942D-02
 Coeff:     -0.666D-02-0.409D-02 0.133D-01 0.457D-01-0.544D-01-0.621D+00
 Coeff:     -0.131D+00 0.176D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=6.31D-05 DE=-1.61D-10 OVMax= 1.18D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  1.00D+00
 E= -2747.58863388288     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58863388292     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 2.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04 0.535D-04-0.300D-03-0.354D-03 0.414D-03 0.124D-02
 Coeff-Com: -0.112D-02-0.858D-03-0.645D-02 0.691D-02 0.175D-01-0.796D-02
 Coeff-Com: -0.222D-01-0.264D-01 0.968D-01 0.178D+00-0.321D+00-0.982D+00
 Coeff-Com:  0.430D+00 0.164D+01
 Coeff:      0.313D-04 0.535D-04-0.300D-03-0.354D-03 0.414D-03 0.124D-02
 Coeff:     -0.112D-02-0.858D-03-0.645D-02 0.691D-02 0.175D-01-0.796D-02
 Coeff:     -0.222D-01-0.264D-01 0.968D-01 0.178D+00-0.321D+00-0.982D+00
 Coeff:      0.430D+00 0.164D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=2.79D-05 DE= 4.37D-11 OVMax= 1.55D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  1.80D+00
 E= -2747.58863388317     Delta-E=       -0.000000000287 Rises=F Damp=F
 DIIS: error= 6.89D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58863388317     IErMin=20 ErrMin= 6.89D-08
 ErrMax= 6.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05 0.613D-04-0.192D-04 0.860D-04-0.221D-03 0.636D-03
 Coeff-Com: -0.878D-03-0.139D-02-0.568D-02 0.439D-02 0.497D-02 0.330D-02
 Coeff-Com: -0.838D-02-0.259D-01 0.323D-01 0.326D+00 0.105D+00-0.101D+01
 Coeff-Com: -0.128D-01 0.159D+01
 Coeff:      0.114D-05 0.613D-04-0.192D-04 0.860D-04-0.221D-03 0.636D-03
 Coeff:     -0.878D-03-0.139D-02-0.568D-02 0.439D-02 0.497D-02 0.330D-02
 Coeff:     -0.838D-02-0.259D-01 0.323D-01 0.326D+00 0.105D+00-0.101D+01
 Coeff:     -0.128D-01 0.159D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=2.46D-05 DE=-2.87D-10 OVMax= 1.11D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.83D-08    CP:  1.00D+00  2.29D+00  1.72D+00
 E= -2747.58863388316     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58863388317     IErMin=20 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 4.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-04 0.203D-04-0.478D-04-0.201D-03 0.356D-03-0.800D-04
 Coeff-Com:  0.436D-03-0.259D-02-0.126D-02 0.277D-02 0.383D-02 0.809D-03
 Coeff-Com: -0.215D-01-0.123D-01 0.141D+00 0.176D+00-0.373D+00-0.239D+00
 Coeff-Com:  0.481D+00 0.843D+00
 Coeff:      0.535D-04 0.203D-04-0.478D-04-0.201D-03 0.356D-03-0.800D-04
 Coeff:      0.436D-03-0.259D-02-0.126D-02 0.277D-02 0.383D-02 0.809D-03
 Coeff:     -0.215D-01-0.123D-01 0.141D+00 0.176D+00-0.373D+00-0.239D+00
 Coeff:      0.481D+00 0.843D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.70D-08 MaxDP=4.77D-06 DE= 6.37D-12 OVMax= 1.79D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  2.40D+00  1.78D+00  1.20D+00
 E= -2747.58863388319     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 7.35D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58863388319     IErMin=20 ErrMin= 7.35D-09
 ErrMax= 7.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 7.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.414D-04-0.315D-05-0.687D-04 0.245D-03 0.567D-03
 Coeff-Com:  0.762D-03-0.182D-02-0.428D-03 0.446D-03 0.287D-02-0.767D-03
 Coeff-Com: -0.139D-01-0.410D-01 0.327D-01 0.153D+00-0.789D-01-0.287D+00
 Coeff-Com:  0.307D+00 0.926D+00
 Coeff:      0.117D-04-0.414D-04-0.315D-05-0.687D-04 0.245D-03 0.567D-03
 Coeff:      0.762D-03-0.182D-02-0.428D-03 0.446D-03 0.287D-02-0.767D-03
 Coeff:     -0.139D-01-0.410D-01 0.327D-01 0.153D+00-0.789D-01-0.287D+00
 Coeff:      0.307D+00 0.926D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=4.83D-06 DE=-2.82D-11 OVMax= 6.64D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  1.00D+00  2.45D+00  1.77D+00  1.16D+00  1.37D+00
 E= -2747.58863388315     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 4.39D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58863388319     IErMin=20 ErrMin= 4.39D-09
 ErrMax= 4.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 2.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-05 0.144D-04-0.478D-04 0.344D-04 0.678D-04 0.367D-03
 Coeff-Com: -0.202D-03-0.394D-03-0.142D-03 0.679D-03 0.151D-02-0.274D-02
 Coeff-Com: -0.188D-01-0.133D-01 0.658D-01 0.121D-01-0.103D+00-0.521D-01
 Coeff-Com:  0.156D+00 0.954D+00
 Coeff:     -0.425D-05 0.144D-04-0.478D-04 0.344D-04 0.678D-04 0.367D-03
 Coeff:     -0.202D-03-0.394D-03-0.142D-03 0.679D-03 0.151D-02-0.274D-02
 Coeff:     -0.188D-01-0.133D-01 0.658D-01 0.121D-01-0.103D+00-0.521D-01
 Coeff:      0.156D+00 0.954D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=2.03D-06 DE= 3.82D-11 OVMax= 1.94D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.02D-09    CP:  1.00D+00  2.47D+00  1.76D+00  1.10D+00  1.13D+00
                    CP:  1.20D+00
 E= -2747.58863388320     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 3.69D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58863388320     IErMin=20 ErrMin= 3.69D-09
 ErrMax= 3.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 3.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04-0.803D-05-0.303D-04-0.184D-03-0.385D-04 0.475D-03
 Coeff-Com: -0.305D-04-0.305D-03-0.604D-03 0.141D-02 0.319D-02-0.829D-03
 Coeff-Com: -0.158D-01-0.431D-02 0.241D-01 0.234D-01-0.859D-01-0.152D+00
 Coeff-Com:  0.259D+00 0.949D+00
 Coeff:      0.186D-04-0.803D-05-0.303D-04-0.184D-03-0.385D-04 0.475D-03
 Coeff:     -0.305D-04-0.305D-03-0.604D-03 0.141D-02 0.319D-02-0.829D-03
 Coeff:     -0.158D-01-0.431D-02 0.241D-01 0.234D-01-0.859D-01-0.152D+00
 Coeff:      0.259D+00 0.949D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.52D-09 MaxDP=5.57D-07 DE=-4.91D-11 OVMax= 1.24D-07

 Error on total polarization charges =  0.01502
 SCF Done:  E(UBHandHLYP) =  -2747.58863388     A.U. after   27 cycles
            NFock= 27  Conv=0.35D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154288204D+03 PE=-9.647139302593D+03 EE= 2.590243764632D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:24:26 2021, MaxMem=  4294967296 cpu:      3819.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13635593D+03


 **** Warning!!: The largest beta MO coefficient is  0.13589767D+03

 Leave Link  801 at Thu Jul  1 10:24:26 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:24:27 2021, MaxMem=  4294967296 cpu:        12.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:24:27 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:28:53 2021, MaxMem=  4294967296 cpu:      4190.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 1.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 6.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.38D-01 6.38D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-03 3.61D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-05 8.50D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-07 4.32D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.20D-09 3.84D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.82D-11 2.75D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D-13 2.12D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.81D-15 2.07D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.85D-15 5.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.21 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:46:30 2021, MaxMem=  4294967296 cpu:     16885.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Thu Jul  1 10:46:40 2021, MaxMem=  4294967296 cpu:       145.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:46:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:50:12 2021, MaxMem=  4294967296 cpu:      3389.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-5.07251418D-01-4.94362762D+00-3.71159129D+00
 Polarizability= 1.75441283D+02 1.73325928D+00 1.43556351D+02
                 1.02239223D+00 8.96071559D-01 1.46630083D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000212245   -0.000361501   -0.000376892
      2        6          -0.000990569    0.000207057   -0.000631811
      3        6           0.000196853    0.000195196    0.000054062
      4        1           0.000034809    0.000065689    0.000046618
      5        1           0.000065364   -0.000082173    0.000111252
      6        1          -0.000201173   -0.000008684    0.000131033
      7        7           0.000817394    0.001593740   -0.000200483
      8        1           0.000031338    0.000015527    0.000174023
      9        1          -0.001236232   -0.001255636    0.001129544
     10        1           0.000429125    0.000361394    0.000177428
     11        8           0.000157773    0.000313497    0.000009115
     12        1           0.000042344   -0.000205799    0.000039109
     13        8           0.000781442   -0.001308508   -0.000966583
     14       29          -0.001715275   -0.001097838    0.001576612
     15       17          -0.000650845   -0.000260034   -0.000218503
     16        6          -0.000844222   -0.000695215    0.000273950
     17        6           0.000052151   -0.000038443   -0.000641439
     18        6          -0.000233102    0.000103764    0.000036748
     19        1           0.000108165    0.000014537   -0.000261890
     20        1           0.000610180    0.000001206    0.000299316
     21        1           0.000004163   -0.000015374    0.000053048
     22        7           0.001242601   -0.000021177   -0.000441147
     23        1          -0.000026377    0.000003842   -0.000077794
     24        1          -0.001029177    0.000408548   -0.001073918
     25        1           0.001334285   -0.000050373    0.000015971
     26        8          -0.000266494    0.000214518    0.000472475
     27        1          -0.000079146   -0.000095410   -0.000230868
     28        8           0.001576874    0.001997650    0.000521023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001997650 RMS     0.000653555
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:50:12 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001509936 RMS     0.000410980
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41098D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.77D-04 DEPred=-1.64D-03 R= 5.97D-01
 TightC=F SS=  1.41D+00  RLast= 7.48D-01 DXNew= 5.0454D-01 2.2446D+00
 Trust test= 5.97D-01 RLast= 7.48D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00019   0.00097   0.00197   0.00240   0.00287
     Eigenvalues ---    0.00309   0.00322   0.00485   0.00919   0.01127
     Eigenvalues ---    0.01281   0.01374   0.01626   0.01731   0.01915
     Eigenvalues ---    0.02849   0.03007   0.03253   0.03514   0.03679
     Eigenvalues ---    0.03983   0.04276   0.04515   0.04646   0.04754
     Eigenvalues ---    0.04797   0.04822   0.04909   0.04917   0.04986
     Eigenvalues ---    0.05092   0.05433   0.05552   0.05846   0.06318
     Eigenvalues ---    0.07601   0.07941   0.09141   0.09515   0.12350
     Eigenvalues ---    0.12566   0.13342   0.13473   0.13537   0.15623
     Eigenvalues ---    0.16172   0.16366   0.16593   0.17113   0.17723
     Eigenvalues ---    0.20528   0.21246   0.23920   0.25096   0.28657
     Eigenvalues ---    0.29637   0.30991   0.31869   0.33672   0.34171
     Eigenvalues ---    0.35856   0.36066   0.36119   0.36353   0.36426
     Eigenvalues ---    0.36497   0.37038   0.37107   0.46843   0.47274
     Eigenvalues ---    0.47629   0.47808   0.50955   0.51507   0.55130
     Eigenvalues ---    0.55979   0.80238   0.83019
 RFO step:  Lambda=-6.96367138D-04 EMin= 1.86692525D-04
 Quintic linear search produced a step of -0.10140.
 Iteration  1 RMS(Cart)=  0.05864414 RMS(Int)=  0.00149545
 Iteration  2 RMS(Cart)=  0.00171267 RMS(Int)=  0.00050683
 Iteration  3 RMS(Cart)=  0.00000621 RMS(Int)=  0.00050682
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00050682
 ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86156   0.00044   0.00059   0.00235   0.00422   2.86579
    R2        2.45965  -0.00021   0.00045  -0.00026   0.00020   2.45985
    R3        2.30505   0.00022  -0.00016   0.00026   0.00071   2.30576
    R4        2.88183   0.00009  -0.00006   0.00052   0.00045   2.88229
    R5        2.77719   0.00073  -0.00026   0.00484   0.00502   2.78221
    R6        2.05640  -0.00009   0.00011  -0.00044  -0.00033   2.05607
    R7        2.04870   0.00008   0.00001   0.00035   0.00036   2.04906
    R8        2.05156   0.00012   0.00004   0.00017   0.00021   2.05178
    R9        2.05070   0.00009   0.00007   0.00001   0.00008   2.05078
   R10        1.90917  -0.00136   0.00105  -0.00300  -0.00195   1.90722
   R11        1.91150  -0.00006   0.00000   0.00051   0.00051   1.91201
   R12        3.89053   0.00119  -0.00506   0.00330  -0.00264   3.88789
   R13        1.81361  -0.00015  -0.00004  -0.00032  -0.00036   1.81325
   R14        3.77333   0.00059   0.00704   0.00133   0.00762   3.78096
   R15        4.62042   0.00001   0.00512  -0.00503   0.00009   4.62051
   R16        3.84424   0.00151   0.00093   0.02778   0.02967   3.87390
   R17        3.84961  -0.00034  -0.00258  -0.00955  -0.01135   3.83826
   R18        2.85169  -0.00066  -0.00046  -0.00467  -0.00648   2.84521
   R19        2.45580  -0.00045   0.00012  -0.00081  -0.00068   2.45512
   R20        2.31114  -0.00148  -0.00006  -0.00245  -0.00320   2.30794
   R21        2.88601   0.00004   0.00003  -0.00071  -0.00069   2.88532
   R22        2.78211   0.00031  -0.00083   0.00018  -0.00110   2.78102
   R23        2.05109  -0.00006   0.00014   0.00007   0.00020   2.05129
   R24        2.05036  -0.00015  -0.00008  -0.00023  -0.00031   2.05005
   R25        2.05385  -0.00066  -0.00012  -0.00166  -0.00179   2.05206
   R26        2.04767  -0.00002   0.00002   0.00001   0.00003   2.04770
   R27        1.91371  -0.00139   0.00122  -0.00372  -0.00250   1.91121
   R28        1.90817  -0.00032   0.00084  -0.00183  -0.00099   1.90718
   R29        1.82100   0.00024   0.00000   0.00053   0.00053   1.82153
    A1        2.09521   0.00015  -0.00040  -0.00209  -0.00274   2.09247
    A2        2.12079  -0.00005   0.00022   0.00318   0.00389   2.12468
    A3        2.06679  -0.00009   0.00016  -0.00111  -0.00120   2.06558
    A4        1.98227   0.00031   0.00043   0.00279   0.00307   1.98534
    A5        1.87652  -0.00008   0.00040   0.00268   0.00357   1.88009
    A6        1.83557   0.00008  -0.00040   0.00059   0.00007   1.83564
    A7        1.97096  -0.00037  -0.00018  -0.00755  -0.00807   1.96289
    A8        1.90752   0.00002  -0.00008   0.00103   0.00105   1.90857
    A9        1.88385   0.00007  -0.00021   0.00097   0.00080   1.88465
   A10        1.89935  -0.00012  -0.00008  -0.00132  -0.00140   1.89794
   A11        1.94113  -0.00010  -0.00007  -0.00169  -0.00176   1.93937
   A12        1.95607   0.00036   0.00031   0.00417   0.00448   1.96055
   A13        1.90053   0.00002  -0.00011  -0.00084  -0.00096   1.89957
   A14        1.86807  -0.00009  -0.00001   0.00018   0.00017   1.86823
   A15        1.89661  -0.00008  -0.00004  -0.00054  -0.00058   1.89603
   A16        1.91303  -0.00026   0.00185  -0.00175   0.00048   1.91351
   A17        1.92381   0.00017  -0.00001  -0.00239  -0.00235   1.92146
   A18        1.95533   0.00002   0.00036   0.00057  -0.00063   1.95469
   A19        1.86440  -0.00042   0.00057  -0.00837  -0.00783   1.85657
   A20        1.96855   0.00063  -0.00276   0.03076   0.02846   1.99701
   A21        1.83501  -0.00016  -0.00007  -0.02045  -0.02010   1.81491
   A22        1.98773   0.00013  -0.00011   0.00179   0.00168   1.98941
   A23        2.03319   0.00034  -0.00286  -0.00072  -0.00545   2.02775
   A24        1.40827  -0.00022   0.00041   0.00454   0.00671   1.41499
   A25        1.75232  -0.00057  -0.00464  -0.03122  -0.03609   1.71623
   A26        1.75312   0.00053  -0.00182   0.03353   0.03254   1.78566
   A27        2.75882   0.00012   0.00822   0.01574   0.02337   2.78220
   A28        1.76586  -0.00045  -0.00516  -0.01066  -0.01621   1.74964
   A29        2.85780  -0.00056  -0.01352  -0.00367  -0.01833   2.83947
   A30        1.59814   0.00033  -0.00028  -0.01920  -0.02058   1.57756
   A31        1.65104   0.00096   0.01898   0.00707   0.02575   1.67678
   A32        1.76670   0.00044  -0.00456   0.01151   0.00698   1.77367
   A33        1.42119  -0.00080  -0.00009  -0.01145  -0.01351   1.40768
   A34        1.99984  -0.00018   0.00065   0.00247   0.00345   2.00330
   A35        2.13876   0.00033  -0.00021  -0.00290  -0.00377   2.13499
   A36        2.14431  -0.00015  -0.00044   0.00047   0.00036   2.14468
   A37        1.91389   0.00016   0.00014   0.00301   0.00357   1.91746
   A38        1.87518  -0.00045   0.00018  -0.00353  -0.00393   1.87125
   A39        1.88536   0.00004  -0.00082   0.00031  -0.00051   1.88485
   A40        1.94356   0.00053   0.00090   0.00089   0.00186   1.94542
   A41        1.90970  -0.00033  -0.00035  -0.00078  -0.00126   1.90843
   A42        1.93493   0.00005  -0.00010   0.00010   0.00024   1.93517
   A43        1.90532   0.00031  -0.00004   0.00221   0.00217   1.90749
   A44        1.93846   0.00012  -0.00029  -0.00093  -0.00122   1.93725
   A45        1.92563  -0.00015   0.00040  -0.00083  -0.00043   1.92520
   A46        1.90082  -0.00013  -0.00018  -0.00009  -0.00027   1.90055
   A47        1.89184  -0.00014   0.00010  -0.00105  -0.00095   1.89090
   A48        1.90101  -0.00001   0.00002   0.00068   0.00069   1.90170
   A49        1.93649   0.00016   0.00023   0.00827   0.00957   1.94606
   A50        1.82783  -0.00072   0.00363  -0.02672  -0.02319   1.80464
   A51        1.98414   0.00098  -0.00520   0.02971   0.02394   2.00808
   A52        1.93015   0.00020  -0.00127  -0.00092  -0.00235   1.92780
   A53        1.92425  -0.00062   0.00141  -0.00675  -0.00615   1.91810
   A54        1.85696  -0.00001   0.00132  -0.00551  -0.00388   1.85308
   A55        1.93973   0.00001  -0.00014   0.00028   0.00014   1.93987
   A56        1.97940   0.00090   0.00092   0.01795   0.02053   1.99993
    D1        0.82377   0.00025  -0.00276   0.01695   0.01421   0.83798
    D2        3.01754  -0.00007  -0.00239   0.01116   0.00862   3.02615
    D3       -1.26121   0.00000  -0.00264   0.01374   0.01115  -1.25006
    D4       -2.34852   0.00050  -0.00344   0.01587   0.01227  -2.33625
    D5       -0.15475   0.00017  -0.00306   0.01009   0.00668  -0.14807
    D6        1.84968   0.00025  -0.00331   0.01267   0.00922   1.85890
    D7       -0.01444  -0.00002  -0.00141  -0.00668  -0.00817  -0.02261
    D8       -3.12627  -0.00026  -0.00075  -0.00572  -0.00639  -3.13266
    D9       -0.01570  -0.00019  -0.00041   0.02218   0.02194   0.00624
   D10        3.09568   0.00005  -0.00109   0.02111   0.02001   3.11568
   D11        3.11972  -0.00018   0.00040   0.01427   0.01481   3.13453
   D12        1.02611  -0.00007   0.00064   0.01721   0.01798   1.04409
   D13       -1.10089  -0.00015   0.00053   0.01616   0.01682  -1.08407
   D14        0.97712  -0.00002  -0.00033   0.01445   0.01401   0.99113
   D15       -1.11649   0.00009  -0.00009   0.01739   0.01718  -1.09932
   D16        3.03969   0.00001  -0.00021   0.01634   0.01602   3.05571
   D17       -1.11999   0.00012   0.00011   0.01742   0.01751  -1.10248
   D18        3.06958   0.00023   0.00034   0.02036   0.02068   3.09026
   D19        0.94258   0.00015   0.00023   0.01931   0.01952   0.96210
   D20        2.43658   0.00056   0.00342   0.00345   0.00685   2.44344
   D21       -1.79932   0.00000   0.00524  -0.00921  -0.00376  -1.80308
   D22        0.23751  -0.00008   0.00536  -0.03578  -0.03048   0.20703
   D23       -1.64612   0.00065   0.00415   0.00380   0.00785  -1.63827
   D24        0.40117   0.00008   0.00596  -0.00886  -0.00277   0.39840
   D25        2.43799   0.00000   0.00608  -0.03543  -0.02948   2.40851
   D26        0.46451   0.00048   0.00379   0.00100   0.00464   0.46915
   D27        2.51179  -0.00008   0.00561  -0.01166  -0.00597   2.50582
   D28       -1.73457  -0.00016   0.00573  -0.03823  -0.03269  -1.76726
   D29       -0.20431   0.00001  -0.00449   0.03748   0.03298  -0.17133
   D30       -1.94553   0.00044   0.00008   0.04349   0.04373  -1.90179
   D31        2.64989  -0.00055  -0.01821   0.03570   0.01883   2.66872
   D32        1.02694   0.00024  -0.01511  -0.02209  -0.03749   0.98946
   D33       -2.37276  -0.00015  -0.00510   0.01552   0.01014  -2.36262
   D34        2.16920   0.00028  -0.00052   0.02152   0.02089   2.19010
   D35        0.48144  -0.00072  -0.01881   0.01373  -0.00401   0.47743
   D36       -1.14151   0.00008  -0.01572  -0.04406  -0.06033  -1.20184
   D37        1.88530   0.00013  -0.00436   0.02222   0.01759   1.90289
   D38        0.14408   0.00056   0.00021   0.02823   0.02834   0.17242
   D39       -1.54369  -0.00044  -0.01808   0.02044   0.00344  -1.54025
   D40        3.11655   0.00036  -0.01498  -0.03735  -0.05288   3.06367
   D41        0.12513   0.00011   0.00275  -0.03326  -0.03056   0.09457
   D42        1.85062  -0.00046  -0.00122  -0.06313  -0.06428   1.78634
   D43       -1.53983  -0.00092   0.00739  -0.16811  -0.15960  -1.69943
   D44       -2.65644   0.00003  -0.00621  -0.05610  -0.06214  -2.71858
   D45       -2.45023  -0.00052  -0.01053  -0.03742  -0.04733  -2.49757
   D46        1.75006  -0.00042  -0.01132  -0.02491  -0.03583   1.71423
   D47       -0.26966  -0.00046  -0.01239  -0.01683  -0.02856  -0.29822
   D48       -0.83492   0.00030  -0.01712   0.09298   0.07535  -0.75957
   D49       -2.91781   0.00040  -0.01791   0.10549   0.08685  -2.83096
   D50        1.34566   0.00036  -0.01898   0.11357   0.09412   1.43978
   D51        2.06183  -0.00020  -0.00936  -0.01090  -0.02026   2.04157
   D52       -0.02106  -0.00009  -0.01015   0.00160  -0.00876  -0.02982
   D53       -2.04078  -0.00013  -0.01121   0.00968  -0.00149  -2.04227
   D54        0.30459  -0.00046  -0.00226  -0.02097  -0.02278   0.28181
   D55       -1.77830  -0.00036  -0.00305  -0.00846  -0.01128  -1.78958
   D56        2.48517  -0.00040  -0.00411  -0.00038  -0.00401   2.48116
   D57        1.52736  -0.00011  -0.00347   0.08310   0.08070   1.60807
   D58        2.72404   0.00003  -0.01312   0.03006   0.01783   2.74187
   D59       -1.78382  -0.00034  -0.01869   0.01596  -0.00265  -1.78647
   D60       -0.16027   0.00044   0.00130   0.01943   0.02028  -0.14000
   D61        1.27997  -0.00040  -0.00291  -0.00326  -0.00616   1.27381
   D62       -2.88839   0.00006  -0.00162  -0.00257  -0.00422  -2.89261
   D63       -0.80001  -0.00011  -0.00209  -0.00423  -0.00638  -0.80639
   D64       -1.83732  -0.00039  -0.00316  -0.00518  -0.00860  -1.84592
   D65        0.27751   0.00007  -0.00186  -0.00449  -0.00666   0.27085
   D66        2.36589  -0.00010  -0.00233  -0.00615  -0.00882   2.35707
   D67       -3.10645   0.00007  -0.00044  -0.00291  -0.00349  -3.10993
   D68        0.01075   0.00006  -0.00020  -0.00104  -0.00109   0.00966
   D69       -0.02684  -0.00042   0.00006  -0.01317  -0.01273  -0.03957
   D70        3.14107  -0.00041  -0.00022  -0.01526  -0.01540   3.12566
   D71       -3.10389   0.00007   0.00083   0.01105   0.01168  -3.09221
   D72        1.08312  -0.00003   0.00127   0.01031   0.01138   1.09450
   D73       -1.02666   0.00000   0.00117   0.01062   0.01160  -1.01506
   D74        1.10623   0.00020  -0.00006   0.01294   0.01310   1.11933
   D75       -0.98994   0.00009   0.00038   0.01220   0.01280  -0.97715
   D76       -3.09973   0.00013   0.00028   0.01252   0.01302  -3.08671
   D77       -1.03895   0.00002  -0.00029   0.01275   0.01243  -1.02652
   D78       -3.13512  -0.00009   0.00014   0.01201   0.01213  -3.12299
   D79        1.03829  -0.00005   0.00004   0.01233   0.01234   1.05063
   D80       -0.37539   0.00038   0.00276   0.01930   0.02159  -0.35380
   D81        1.64503  -0.00029   0.00659  -0.00911  -0.00258   1.64245
   D82       -2.58935  -0.00056   0.00830  -0.02059  -0.01249  -2.60184
   D83        1.72069   0.00060   0.00359   0.02127   0.02457   1.74526
   D84       -2.54207  -0.00006   0.00743  -0.00714   0.00040  -2.54168
   D85       -0.49327  -0.00034   0.00914  -0.01862  -0.00952  -0.50279
   D86       -2.43186   0.00058   0.00370   0.02097   0.02441  -2.40745
   D87       -0.41143  -0.00009   0.00753  -0.00744   0.00024  -0.41119
   D88        1.63737  -0.00036   0.00924  -0.01892  -0.00967   1.62769
         Item               Value     Threshold  Converged?
 Maximum Force            0.001510     0.000450     NO 
 RMS     Force            0.000411     0.000300     NO 
 Maximum Displacement     0.250979     0.001800     NO 
 RMS     Displacement     0.058425     0.001200     NO 
 Predicted change in Energy=-3.666528D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:50:18 2021, MaxMem=  4294967296 cpu:        86.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.631366   -0.342275   -1.149058
      2          6           0       -2.837232    0.781809   -0.152137
      3          6           0       -4.100936    0.633267    0.688901
      4          1           0       -4.163812    1.471126    1.374304
      5          1           0       -4.082933   -0.288372    1.262590
      6          1           0       -5.002383    0.648160    0.084846
      7          7           0       -1.621042    0.878230    0.672001
      8          1           0       -2.908303    1.686008   -0.753109
      9          1           0       -1.398325    1.848911    0.835647
     10          1           0       -1.783835    0.465705    1.581420
     11          8           0       -3.614858   -0.719116   -1.914004
     12          1           0       -4.433017   -0.241728   -1.761001
     13          8           0       -1.549874   -0.891044   -1.283259
     14         29           0       -0.072575   -0.230145   -0.106831
     15         17           0       -0.027409   -2.005619    1.573651
     16          6           0        2.391471   -0.338777   -1.370956
     17          6           0        2.658835    0.784796   -0.405044
     18          6           0        2.710172    2.113253   -1.155926
     19          1           0        2.952611    2.909239   -0.459861
     20          1           0        1.754860    2.333388   -1.622941
     21          1           0        3.477348    2.083587   -1.920613
     22          7           0        1.575130    0.770457    0.590512
     23          1           0        3.619311    0.600651    0.065999
     24          1           0        1.848669    0.233894    1.403004
     25          1           0        1.398307    1.708101    0.919321
     26          8           0        3.394503   -0.649474   -2.136001
     27          1           0        3.157998   -1.353183   -2.750804
     28          8           0        1.306435   -0.894919   -1.441690
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516508   0.000000
     3  C    2.547433   1.525240   0.000000
     4  H    3.464704   2.136585   1.084314   0.000000
     5  H    2.815315   2.167605   1.085754   1.764895   0.000000
     6  H    2.850474   2.182178   1.085224   1.744470   1.763395
     7  N    2.413844   1.472283   2.492020   2.703781   2.787591
     8  H    2.085042   1.088023   2.147098   2.479589   3.056301
     9  H    3.203239   2.045697   2.967057   2.842673   3.457945
    10  H    2.970968   2.052994   2.488698   2.591921   2.440520
    11  O    1.301694   2.441650   2.973269   3.988920   3.239658
    12  H    1.905396   2.486484   2.622578   3.582803   3.044148
    13  O    1.220157   2.394821   3.566631   4.413067   3.641559
    14  Cu   2.765180   2.944390   4.195993   4.671863   4.238122
    15  Cl   4.118307   4.317777   4.933571   5.407155   4.415085
    16  C    5.027737   5.484575   6.880350   7.333753   6.989707
    17  C    5.459860   5.501884   6.849393   7.084182   7.027385
    18  C    5.878919   5.792584   7.210058   7.352961   7.600217
    19  H    6.498318   6.175996   7.500148   7.488378   7.917729
    20  H    5.159720   5.065370   6.521148   6.690116   7.019954
    21  H    6.617891   6.685510   8.145144   8.343795   8.539135
    22  N    4.686030   4.474438   5.678576   5.834443   5.795385
    23  H    6.437114   6.462766   7.745404   7.940176   7.845174
    24  H    5.188035   4.967528   6.005600   6.138525   5.956205
    25  H    4.971971   4.466075   5.608033   5.585726   5.843606
    26  O    6.113880   6.694685   8.112158   8.599262   8.221488
    27  H    6.091327   6.874158   8.274640   8.865785   8.346990
    28  O    3.987145   4.652348   6.009529   6.591783   6.060225
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439644   0.000000
     8  H    2.482835   2.083382   0.000000
     9  H    3.872304   1.009259   2.197889   0.000000
    10  H    3.554162   1.011791   2.864191   1.618040   0.000000
    11  O    2.791070   3.635139   2.762520   4.366733   4.120004
    12  H    2.126789   3.883427   2.656457   4.508071   4.323240
    13  O    4.020035   2.637885   2.961011   3.466999   3.178347
    14  Cu   5.011104   2.057383   3.482911   2.639763   2.502561
    15  Cl   5.831762   3.416025   5.228907   4.157097   3.031919
    16  C    7.600163   4.664229   5.706933   4.900777   5.176571
    17  C    7.678081   4.414307   5.650342   4.374037   4.877005
    18  C    7.947925   4.860660   5.649076   4.573399   5.513944
    19  H    8.288010   5.130732   5.994381   4.661896   5.707154
    20  H    7.170555   4.333700   4.787567   4.027648   5.126259
    21  H    8.831090   5.845350   6.503666   5.605731   6.523942
    22  N    6.598055   3.199027   4.769143   3.172473   3.515312
    23  H    8.621845   5.282574   6.667734   5.227540   5.613261
    24  H    6.988996   3.603946   5.420908   3.670577   3.644263
    25  H    6.541304   3.141071   4.620000   2.801424   3.479649
    26  O    8.782011   5.947642   6.862378   6.167967   6.471324
    27  H    8.867813   6.287608   7.073010   6.623904   6.818961
    28  O    6.671776   4.022670   4.989924   4.475555   4.532137
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959528   0.000000
    13  O    2.166000   2.993721   0.000000
    14  Cu   4.006587   4.663676   2.000796   0.000000
    15  Cl   5.166103   5.800052   3.423757   2.445070   0.000000
    16  C    6.042810   6.836314   3.980815   2.771522   4.159333
    17  C    6.625552   7.292924   4.614427   2.929102   4.349431
    18  C    6.971586   7.545674   5.214404   3.786264   5.648897
    19  H    7.642718   8.134437   5.949160   4.374027   6.096845
    20  H    6.183557   6.703738   4.629645   3.494253   5.676413
    21  H    7.625915   8.246602   5.876020   4.609242   6.419875
    22  N    5.952092   6.530847   4.004654   2.049981   3.352803
    23  H    7.615471   8.299851   5.546722   3.788154   4.729082
    24  H    6.462267   7.049591   4.475667   2.487190   2.926466
    25  H    6.249075   6.707481   4.505407   2.640697   4.031442
    26  O    7.013222   7.847099   5.023185   4.039059   5.225909
    27  H    6.853748   7.735539   4.952910   4.323009   5.410490
    28  O    4.947031   5.785321   2.860703   2.031119   3.479235
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505618   0.000000
    18  C    2.481987   1.526846   0.000000
    19  H    3.419734   2.145360   1.084840   0.000000
    20  H    2.758484   2.167621   1.085902   1.766060   0.000000
    21  H    2.710922   2.157260   1.083598   1.758081   1.765778
    22  N    2.396699   1.471650   2.478198   2.752295   2.715590
    23  H    2.110677   1.085498   2.146533   2.459797   3.054681
    24  H    2.883997   2.056429   3.289727   3.441864   3.684158
    25  H    3.228227   2.048259   2.488330   2.400153   2.642198
    26  O    1.299192   2.365280   3.010235   3.958428   3.442255
    27  H    1.876317   3.212897   3.841922   4.843433   4.102642
    28  O    1.221310   2.392710   3.331852   4.259754   3.264337
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.412989   0.000000
    23  H    2.483120   2.117221   0.000000
    24  H    4.137680   1.011369   2.248837   0.000000
    25  H    3.539580   1.009237   2.624397   1.615569   0.000000
    26  O    2.742786   3.572141   2.542077   3.961629   4.344876
    27  H    3.550012   4.263767   3.458996   4.635437   5.092915
    28  O    3.716682   2.641120   3.139944   3.108138   3.515470
                   26         27         28
    26  O    0.000000
    27  H    0.963911   0.000000
    28  O    2.214122   2.313454   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.20D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.341982   -0.895397    0.742404
      2          6           0       -2.623926   -0.761877   -0.741670
      3          6           0       -3.995123   -0.172435   -1.055890
      4          1           0       -4.107883   -0.106958   -2.132336
      5          1           0       -4.100374    0.821294   -0.631287
      6          1           0       -4.805218   -0.794096   -0.688472
      7          7           0       -1.526421    0.017549   -1.337988
      8          1           0       -2.568392   -1.775027   -1.134399
      9          1           0       -1.279721   -0.375040   -2.234434
     10          1           0       -1.830437    0.966041   -1.515918
     11          8           0       -3.231118   -1.434182    1.525702
     12          1           0       -4.037643   -1.697300    1.077394
     13          8           0       -1.280931   -0.539705    1.228652
     14         29           0        0.055669    0.237448   -0.041276
     15         17           0       -0.214129    2.618157    0.446376
     16          6           0        2.658923   -0.380206    0.681844
     17          6           0        2.849460   -0.205829   -0.801454
     18          6           0        3.067423   -1.566035   -1.459930
     19          1           0        3.253301   -1.425633   -2.519465
     20          1           0        2.195795   -2.201925   -1.337087
     21          1           0        3.928086   -2.060606   -1.025369
     22          7           0        1.642286    0.456606   -1.320744
     23          1           0        3.727448    0.413429   -0.956251
     24          1           0        1.776957    1.458290   -1.357644
     25          1           0        1.469710    0.160994   -2.270159
     26          8           0        3.739065   -0.681471    1.337919
     27          1           0        3.552716   -0.808211    2.275114
     28          8           0        1.566954   -0.269434    1.217505
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7947803      0.3189456      0.3016740
 Leave Link  202 at Thu Jul  1 10:50:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.5604826759 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2208
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    298.239 Ang**2
 GePol: Cavity volume                                =    305.841 Ang**3
 Leave Link  301 at Thu Jul  1 10:50:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.91D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:50:21 2021, MaxMem=  4294967296 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:50:22 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999100   -0.041660    0.002546   -0.007539 Ang=  -4.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04885004589    
 Leave Link  401 at Thu Jul  1 10:50:25 2021, MaxMem=  4294967296 cpu:        42.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14625792.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2205.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   1938   1235.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2203.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.94D-11 for   1816   1792.
 E= -2747.58112227096    
 DIIS: error= 4.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58112227096     IErMin= 1 ErrMin= 4.12D-03
 ErrMax= 4.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 4.36D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 GapD=    0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.75D-03 MaxDP=2.25D-01              OVMax= 1.35D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.70D-03    CP:  1.01D+00
 E= -2747.58860539647     Delta-E=       -0.007483125514 Rises=F Damp=F
 DIIS: error= 2.82D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58860539647     IErMin= 2 ErrMin= 2.82D-04
 ErrMax= 2.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 4.36D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
 Coeff-Com: -0.533D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.531D-01 0.105D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.37D-04 MaxDP=3.20D-02 DE=-7.48D-03 OVMax= 3.81D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  1.01D+00  1.06D+00
 E= -2747.58888244666     Delta-E=       -0.000277050189 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58888244666     IErMin= 3 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 5.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.218D-01 0.261D+00 0.761D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.218D-01 0.261D+00 0.761D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.95D-04 MaxDP=4.54D-02 DE=-2.77D-04 OVMax= 1.48D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  1.01D+00  1.05D+00  8.13D-01
 E= -2747.58890588763     Delta-E=       -0.000023440966 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58890588763     IErMin= 4 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-05 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.390D-03-0.857D-01 0.417D+00 0.669D+00
 Coeff-En:   0.000D+00 0.000D+00 0.128D+00 0.872D+00
 Coeff:     -0.390D-03-0.856D-01 0.416D+00 0.669D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.65D-02 DE=-2.34D-05 OVMax= 8.96D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.36D-05    CP:  1.01D+00  1.05D+00  9.35D-01  7.27D-01
 E= -2747.58892075468     Delta-E=       -0.000014867053 Rises=F Damp=F
 DIIS: error= 4.52D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58892075468     IErMin= 5 ErrMin= 4.52D-05
 ErrMax= 4.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 6.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-03-0.522D-01 0.154D+00 0.309D+00 0.588D+00
 Coeff:      0.833D-03-0.522D-01 0.154D+00 0.309D+00 0.588D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.54D-05 MaxDP=7.44D-03 DE=-1.49D-05 OVMax= 4.95D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.01D+00  1.05D+00  9.43D-01  8.49D-01  7.68D-01
 E= -2747.58892280508     Delta-E=       -0.000002050396 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58892280508     IErMin= 5 ErrMin= 4.52D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-03 0.151D-02-0.453D-01-0.462D-01 0.175D+00 0.914D+00
 Coeff:      0.389D-03 0.151D-02-0.453D-01-0.462D-01 0.175D+00 0.914D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=2.00D-03 DE=-2.05D-06 OVMax= 7.89D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.01D+00  1.05D+00  9.64D-01  8.56D-01  9.94D-01
                    CP:  1.40D+00
 E= -2747.58892506569     Delta-E=       -0.000002260611 Rises=F Damp=F
 DIIS: error= 4.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58892506569     IErMin= 7 ErrMin= 4.22D-05
 ErrMax= 4.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-03 0.188D-01-0.672D-01-0.119D+00-0.146D+00 0.287D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.178D-03 0.188D-01-0.672D-01-0.119D+00-0.146D+00 0.287D+00
 Coeff:      0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=2.57D-03 DE=-2.26D-06 OVMax= 9.52D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.65D-06    CP:  1.01D+00  1.05D+00  9.61D-01  9.07D-01  1.13D+00
                    CP:  2.22D+00  1.54D+00
 E= -2747.58892746949     Delta-E=       -0.000002403805 Rises=F Damp=F
 DIIS: error= 3.89D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58892746949     IErMin= 8 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-03 0.763D-02 0.105D-01-0.943D-02-0.223D+00-0.691D+00
 Coeff-Com:  0.490D+00 0.142D+01
 Coeff:     -0.442D-03 0.763D-02 0.105D-01-0.943D-02-0.223D+00-0.691D+00
 Coeff:      0.490D+00 0.142D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.53D-05 MaxDP=4.47D-03 DE=-2.40D-06 OVMax= 1.67D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.51D-06    CP:  1.01D+00  1.05D+00  9.75D-01  9.32D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  2.45D+00
 E= -2747.58893103689     Delta-E=       -0.000003567395 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58893103689     IErMin= 9 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 8.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.301D-01 0.116D+00 0.202D+00 0.190D+00-0.673D+00
 Coeff-Com: -0.178D+01 0.367D+00 0.261D+01
 Coeff:      0.160D-03-0.301D-01 0.116D+00 0.202D+00 0.190D+00-0.673D+00
 Coeff:     -0.178D+01 0.367D+00 0.261D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.19D-05 MaxDP=1.19D-02 DE=-3.57D-06 OVMax= 4.40D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.24D-05    CP:  1.01D+00  1.05D+00  1.01D+00  1.03D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58893633389     Delta-E=       -0.000005296999 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58893633389     IErMin=10 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 5.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.133D-01 0.388D-01 0.751D-01 0.138D+00-0.651D-01
 Coeff-Com: -0.762D+00-0.287D+00 0.978D+00 0.898D+00
 Coeff:      0.181D-03-0.133D-01 0.388D-01 0.751D-01 0.138D+00-0.651D-01
 Coeff:     -0.762D+00-0.287D+00 0.978D+00 0.898D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=3.52D-03 DE=-5.30D-06 OVMax= 1.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.37D-06    CP:  1.01D+00  1.05D+00  1.02D+00  1.05D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -2747.58893679623     Delta-E=       -0.000000462346 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58893679623     IErMin=11 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 9.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-05 0.412D-02-0.179D-01-0.311D-01-0.120D-01 0.111D+00
 Coeff-Com:  0.274D+00-0.149D+00-0.358D+00 0.105D+00 0.107D+01
 Coeff:     -0.551D-05 0.412D-02-0.179D-01-0.311D-01-0.120D-01 0.111D+00
 Coeff:      0.274D+00-0.149D+00-0.358D+00 0.105D+00 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.66D-06 MaxDP=8.84D-04 DE=-4.62D-07 OVMax= 3.48D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.80D-06    CP:  1.01D+00  1.05D+00  1.02D+00  1.06D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.37D+00
 E= -2747.58893685132     Delta-E=       -0.000000055085 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58893685132     IErMin=12 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-04 0.206D-02-0.511D-02-0.117D-01-0.185D-01-0.327D-02
 Coeff-Com:  0.133D+00 0.243D-01-0.126D+00-0.174D+00-0.142D-01 0.119D+01
 Coeff:     -0.306D-04 0.206D-02-0.511D-02-0.117D-01-0.185D-01-0.327D-02
 Coeff:      0.133D+00 0.243D-01-0.126D+00-0.174D+00-0.142D-01 0.119D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=4.05D-04 DE=-5.51D-08 OVMax= 1.33D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.01D+00  1.05D+00  1.02D+00  1.06D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.49D+00  1.72D+00
 E= -2747.58893687619     Delta-E=       -0.000000024874 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58893687619     IErMin=13 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-05-0.153D-02 0.736D-02 0.119D-01 0.149D-02-0.528D-01
 Coeff-Com: -0.985D-01 0.693D-01 0.145D+00-0.828D-01-0.493D+00 0.207D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.324D-05-0.153D-02 0.736D-02 0.119D-01 0.149D-02-0.528D-01
 Coeff:     -0.985D-01 0.693D-01 0.145D+00-0.828D-01-0.493D+00 0.207D+00
 Coeff:      0.129D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=3.47D-04 DE=-2.49D-08 OVMax= 1.45D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.01D+00  1.05D+00  1.01D+00  1.06D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.59D+00  2.18D+00  2.07D+00
 E= -2747.58893689943     Delta-E=       -0.000000023241 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58893689943     IErMin=14 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 7.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-04-0.264D-02 0.761D-02 0.165D-01 0.151D-01-0.107D-01
 Coeff-Com: -0.179D+00 0.204D-01 0.166D+00 0.154D+00-0.194D+00-0.133D+01
 Coeff-Com:  0.627D+00 0.171D+01
 Coeff:      0.292D-04-0.264D-02 0.761D-02 0.165D-01 0.151D-01-0.107D-01
 Coeff:     -0.179D+00 0.204D-01 0.166D+00 0.154D+00-0.194D+00-0.133D+01
 Coeff:      0.627D+00 0.171D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.48D-06 MaxDP=4.59D-04 DE=-2.32D-08 OVMax= 2.91D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.01D+00  1.05D+00  1.01D+00  1.06D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.76D+00  2.74D+00  3.00D+00  2.96D+00
 E= -2747.58893692933     Delta-E=       -0.000000029895 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58893692933     IErMin=15 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 5.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-05 0.616D-03-0.361D-02-0.434D-02-0.107D-02 0.346D-01
 Coeff-Com:  0.283D-01-0.246D-01-0.774D-01 0.761D-01 0.254D+00-0.359D+00
 Coeff-Com: -0.668D+00 0.269D+00 0.148D+01
 Coeff:      0.505D-05 0.616D-03-0.361D-02-0.434D-02-0.107D-02 0.346D-01
 Coeff:      0.283D-01-0.246D-01-0.774D-01 0.761D-01 0.254D+00-0.359D+00
 Coeff:     -0.668D+00 0.269D+00 0.148D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.86D-06 MaxDP=3.85D-04 DE=-2.99D-08 OVMax= 2.46D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  1.01D+00  1.05D+00  1.00D+00  1.07D+00  2.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.58893694108     Delta-E=       -0.000000011750 Rises=F Damp=F
 DIIS: error= 4.82D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58893694108     IErMin=16 ErrMin= 4.82D-07
 ErrMax= 4.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-05 0.108D-02-0.404D-02-0.685D-02-0.520D-02 0.214D-01
 Coeff-Com:  0.651D-01-0.162D-01-0.904D-01-0.430D-02 0.190D+00 0.214D+00
 Coeff-Com: -0.537D+00-0.379D+00 0.772D+00 0.779D+00
 Coeff:     -0.585D-05 0.108D-02-0.404D-02-0.685D-02-0.520D-02 0.214D-01
 Coeff:      0.651D-01-0.162D-01-0.904D-01-0.430D-02 0.190D+00 0.214D+00
 Coeff:     -0.537D+00-0.379D+00 0.772D+00 0.779D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.35D-04 DE=-1.17D-08 OVMax= 8.33D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.01D+00  1.05D+00  1.00D+00  1.07D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00
 E= -2747.58893694234     Delta-E=       -0.000000001263 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58893694234     IErMin=17 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.693D-04-0.173D-05-0.380D-03-0.680D-03-0.319D-02
 Coeff-Com:  0.486D-02 0.244D-02 0.366D-03-0.183D-01-0.133D-01 0.161D+00
 Coeff-Com:  0.204D-01-0.190D+00-0.186D+00 0.264D+00 0.959D+00
 Coeff:     -0.207D-05 0.693D-04-0.173D-05-0.380D-03-0.680D-03-0.319D-02
 Coeff:      0.486D-02 0.244D-02 0.366D-03-0.183D-01-0.133D-01 0.161D+00
 Coeff:      0.204D-01-0.190D+00-0.186D+00 0.264D+00 0.959D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=9.20D-05 DE=-1.26D-09 OVMax= 2.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  1.01D+00  1.05D+00  1.00D+00  1.07D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.65D+00
 E= -2747.58893694244     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 3.66D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58893694244     IErMin=18 ErrMin= 3.66D-08
 ErrMax= 3.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-06-0.147D-03 0.613D-03 0.972D-03 0.536D-03-0.377D-02
 Coeff-Com: -0.913D-02 0.369D-02 0.134D-01-0.393D-02-0.320D-01 0.809D-02
 Coeff-Com:  0.846D-01 0.957D-02-0.160D+00-0.536D-01 0.223D+00 0.918D+00
 Coeff:      0.425D-06-0.147D-03 0.613D-03 0.972D-03 0.536D-03-0.377D-02
 Coeff:     -0.913D-02 0.369D-02 0.134D-01-0.393D-02-0.320D-01 0.809D-02
 Coeff:      0.846D-01 0.957D-02-0.160D+00-0.536D-01 0.223D+00 0.918D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=1.80D-05 DE=-9.55D-11 OVMax= 5.40D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.58D-08    CP:  1.01D+00  1.05D+00  1.00D+00  1.07D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  1.81D+00  1.18D+00
 E= -2747.58893694250     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58893694250     IErMin=19 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-06-0.330D-04 0.104D-03 0.223D-03 0.141D-03-0.205D-03
 Coeff-Com: -0.219D-02 0.581D-03 0.199D-02 0.164D-02-0.459D-02-0.227D-01
 Coeff-Com:  0.129D-01 0.311D-01 0.110D-02-0.527D-01-0.114D+00 0.175D+00
 Coeff-Com:  0.972D+00
 Coeff:      0.273D-06-0.330D-04 0.104D-03 0.223D-03 0.141D-03-0.205D-03
 Coeff:     -0.219D-02 0.581D-03 0.199D-02 0.164D-02-0.459D-02-0.227D-01
 Coeff:      0.129D-01 0.311D-01 0.110D-02-0.527D-01-0.114D+00 0.175D+00
 Coeff:      0.972D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=3.26D-06 DE=-6.82D-11 OVMax= 9.48D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.01D+00  1.05D+00  1.00D+00  1.07D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  1.82D+00  1.18D+00  1.30D+00
 E= -2747.58893694252     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58893694252     IErMin=20 ErrMin= 2.05D-08
 ErrMax= 2.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 2.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-07 0.135D-04-0.576D-04-0.892D-04-0.307D-04 0.363D-03
 Coeff-Com:  0.907D-03-0.468D-03-0.124D-02 0.599D-03 0.299D-02-0.474D-02
 Coeff-Com: -0.790D-02 0.409D-02 0.198D-01-0.218D-02-0.470D-01-0.863D-01
 Coeff-Com:  0.162D+00 0.959D+00
 Coeff:     -0.269D-07 0.135D-04-0.576D-04-0.892D-04-0.307D-04 0.363D-03
 Coeff:      0.907D-03-0.468D-03-0.124D-02 0.599D-03 0.299D-02-0.474D-02
 Coeff:     -0.790D-02 0.409D-02 0.198D-01-0.218D-02-0.470D-01-0.863D-01
 Coeff:      0.162D+00 0.959D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=3.35D-06 DE=-1.82D-11 OVMax= 7.08D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58893694249     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58893694252     IErMin=20 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-13 BMatP= 6.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.384D-04-0.806D-04-0.198D-04 0.990D-04 0.843D-03
 Coeff-Com: -0.417D-03-0.690D-03-0.293D-03 0.210D-02 0.525D-02-0.576D-02
 Coeff-Com: -0.790D-02 0.425D-02 0.154D-01 0.227D-01-0.746D-01-0.253D+00
 Coeff-Com:  0.247D+00 0.105D+01
 Coeff:      0.108D-04-0.384D-04-0.806D-04-0.198D-04 0.990D-04 0.843D-03
 Coeff:     -0.417D-03-0.690D-03-0.293D-03 0.210D-02 0.525D-02-0.576D-02
 Coeff:     -0.790D-02 0.425D-02 0.154D-01 0.227D-01-0.746D-01-0.253D+00
 Coeff:      0.247D+00 0.105D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.91D-08 MaxDP=8.03D-06 DE= 3.64D-11 OVMax= 7.80D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  1.00D+00
 E= -2747.58893694250     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58893694252     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 3.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-05 0.156D-05-0.291D-04-0.705D-04-0.102D-03 0.159D-03
 Coeff-Com:  0.196D-03-0.396D-03-0.730D-03 0.335D-02 0.258D-02-0.316D-02
 Coeff-Com: -0.910D-02 0.210D-02 0.242D-01 0.445D-01-0.872D-01-0.537D+00
 Coeff-Com: -0.110D-01 0.157D+01
 Coeff:      0.490D-05 0.156D-05-0.291D-04-0.705D-04-0.102D-03 0.159D-03
 Coeff:      0.196D-03-0.396D-03-0.730D-03 0.335D-02 0.258D-02-0.316D-02
 Coeff:     -0.910D-02 0.210D-02 0.242D-01 0.445D-01-0.872D-01-0.537D+00
 Coeff:     -0.110D-01 0.157D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=6.22D-06 DE=-1.27D-11 OVMax= 1.20D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.10D-09    CP:  1.00D+00  1.91D+00
 E= -2747.58893694247     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58893694252     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 2.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.505D-04 0.879D-04-0.245D-03 0.320D-03-0.999D-04
 Coeff-Com:  0.135D-03-0.742D-03-0.359D-02 0.259D-02 0.530D-02-0.133D-03
 Coeff-Com: -0.115D-01-0.225D-01 0.504D-01 0.216D+00-0.161D+00-0.874D+00
 Coeff-Com: -0.883D-01 0.189D+01
 Coeff:      0.143D-04-0.505D-04 0.879D-04-0.245D-03 0.320D-03-0.999D-04
 Coeff:      0.135D-03-0.742D-03-0.359D-02 0.259D-02 0.530D-02-0.133D-03
 Coeff:     -0.115D-01-0.225D-01 0.504D-01 0.216D+00-0.161D+00-0.874D+00
 Coeff:     -0.883D-01 0.189D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.46D-08 MaxDP=5.53D-06 DE= 2.46D-11 OVMax= 1.67D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.86D+00  2.98D+00
 E= -2747.58893694240     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 5.02D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58893694252     IErMin=20 ErrMin= 5.02D-09
 ErrMax= 5.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-14 BMatP= 1.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-07-0.686D-05 0.616D-04-0.709D-05-0.807D-04 0.715D-04
 Coeff-Com:  0.909D-04-0.135D-02-0.535D-03 0.150D-02 0.332D-02-0.219D-02
 Coeff-Com: -0.116D-01-0.128D-01 0.633D-01 0.212D+00-0.120D+00-0.760D+00
 Coeff-Com:  0.364D+00 0.126D+01
 Coeff:     -0.420D-07-0.686D-05 0.616D-04-0.709D-05-0.807D-04 0.715D-04
 Coeff:      0.909D-04-0.135D-02-0.535D-03 0.150D-02 0.332D-02-0.219D-02
 Coeff:     -0.116D-01-0.128D-01 0.633D-01 0.212D+00-0.120D+00-0.760D+00
 Coeff:      0.364D+00 0.126D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=2.40D-06 DE= 7.37D-11 OVMax= 9.94D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.92D-09    CP:  1.00D+00  1.89D+00  3.00D+00  1.46D+00
 E= -2747.58893694238     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 2.34D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58893694252     IErMin=20 ErrMin= 2.34D-09
 ErrMax= 2.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 4.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-04 0.546D-04-0.360D-04-0.204D-04 0.910D-04 0.156D-03
 Coeff-Com: -0.991D-03-0.709D-03 0.859D-03 0.244D-02 0.257D-03-0.424D-02
 Coeff-Com: -0.131D-01-0.122D-02 0.106D+00 0.114D+00-0.231D+00-0.345D+00
 Coeff-Com:  0.383D+00 0.989D+00
 Coeff:     -0.198D-04 0.546D-04-0.360D-04-0.204D-04 0.910D-04 0.156D-03
 Coeff:     -0.991D-03-0.709D-03 0.859D-03 0.244D-02 0.257D-03-0.424D-02
 Coeff:     -0.131D-01-0.122D-02 0.106D+00 0.114D+00-0.231D+00-0.345D+00
 Coeff:      0.383D+00 0.989D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.10D-06 DE= 1.91D-11 OVMax= 4.90D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.21D-09    CP:  1.00D+00  2.13D+00  3.00D+00  1.51D+00  1.40D+00
 E= -2747.58893694242     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.62D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58893694252     IErMin=20 ErrMin= 1.62D-09
 ErrMax= 1.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-15 BMatP= 1.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.42D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.53D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.53D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.59D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.27D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.637D-03 0.865D-04-0.810D-03-0.121D-02 0.156D-02 0.522D-02
 Coeff-Com: -0.146D-02-0.405D-01-0.362D-01 0.143D+00 0.225D+00-0.358D+00
 Coeff-Com: -0.371D+00 0.336D+00 0.110D+01
 Coeff:      0.637D-03 0.865D-04-0.810D-03-0.121D-02 0.156D-02 0.522D-02
 Coeff:     -0.146D-02-0.405D-01-0.362D-01 0.143D+00 0.225D+00-0.358D+00
 Coeff:     -0.371D+00 0.336D+00 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.59D-06 DE=-4.09D-11 OVMax= 2.67D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.91D-09    CP:  1.00D+00  2.32D+00  3.00D+00  1.53D+00  1.52D+00
                    CP:  1.30D+00
 E= -2747.58893694241     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.07D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58893694252     IErMin=16 ErrMin= 1.07D-09
 ErrMax= 1.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-15 BMatP= 7.42D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.222D-03-0.313D-04-0.590D-03 0.209D-03 0.122D-02-0.900D-03
 Coeff-Com: -0.133D-01-0.630D-02 0.588D-01 0.862D-01-0.127D+00-0.189D+00
 Coeff-Com:  0.144D-01 0.450D+00 0.726D+00
 Coeff:      0.222D-03-0.313D-04-0.590D-03 0.209D-03 0.122D-02-0.900D-03
 Coeff:     -0.133D-01-0.630D-02 0.588D-01 0.862D-01-0.127D+00-0.189D+00
 Coeff:      0.144D-01 0.450D+00 0.726D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.01D-09 MaxDP=3.58D-07 DE= 1.55D-11 OVMax= 5.40D-08

 Error on total polarization charges =  0.01495
 SCF Done:  E(UBHandHLYP) =  -2747.58893694     A.U. after   27 cycles
            NFock= 27  Conv=0.20D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739155167444D+03 PE=-9.644042448938D+03 EE= 2.588737861876D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:54:28 2021, MaxMem=  4294967296 cpu:      3850.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14433359D+03


 **** Warning!!: The largest beta MO coefficient is  0.14348228D+03

 Leave Link  801 at Thu Jul  1 10:54:28 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:54:30 2021, MaxMem=  4294967296 cpu:        27.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:54:30 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:58:53 2021, MaxMem=  4294967296 cpu:      4167.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 6.55D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 7.43D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-03 3.62D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-05 8.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-07 4.17D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.29D-09 3.61D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-11 2.52D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-13 1.73D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-15 2.66D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-15 5.52D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D-15 3.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:17:41 2021, MaxMem=  4294967296 cpu:     17887.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul  1 11:17:51 2021, MaxMem=  4294967296 cpu:       152.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:17:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:21:27 2021, MaxMem=  4294967296 cpu:      3426.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.68138149D-01-4.45782488D+00-4.05428375D+00
 Polarizability= 1.76706837D+02 1.40831705D+00 1.42608653D+02
                 1.11822113D+00 1.62249999D-01 1.46726863D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000041594   -0.000454603    0.000120272
      2        6           0.000413374    0.000032541    0.000150267
      3        6          -0.000109033   -0.000105862    0.000187892
      4        1          -0.000028748   -0.000030597   -0.000016303
      5        1          -0.000086096   -0.000052856   -0.000034177
      6        1           0.000158718    0.000057635    0.000078308
      7        7          -0.000000479    0.000161350   -0.000359203
      8        1           0.000111577   -0.000016366   -0.000014437
      9        1           0.000109106   -0.000129254   -0.000112081
     10        1           0.000149462    0.000071810    0.000019216
     11        8           0.000042751    0.000010298   -0.000027123
     12        1          -0.000259122   -0.000075838   -0.000296122
     13        8          -0.000257588    0.000253184    0.000328732
     14       29           0.000038095    0.000326463    0.000168488
     15       17          -0.000022071   -0.000028346   -0.000182730
     16        6           0.000484911   -0.000183397   -0.000071653
     17        6           0.000473043    0.000255576    0.000099238
     18        6          -0.000073762   -0.000008167    0.000030925
     19        1           0.000092569   -0.000057727   -0.000062378
     20        1           0.000061457   -0.000228069    0.000086457
     21        1          -0.000004524    0.000012792    0.000021806
     22        7          -0.000228266    0.000495928    0.000032827
     23        1          -0.000040144   -0.000031195    0.000042871
     24        1          -0.000067527    0.000055574    0.000041912
     25        1          -0.000316908    0.000144799    0.000216197
     26        8           0.000015671    0.000026445   -0.000109829
     27        1          -0.000014701    0.000154471    0.000001997
     28        8          -0.000600170   -0.000656590   -0.000341370
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000656590 RMS     0.000201742
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 11:21:27 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000717376 RMS     0.000152839
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15284D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.03D-04 DEPred=-3.67D-04 R= 8.27D-01
 TightC=F SS=  1.41D+00  RLast= 3.21D-01 DXNew= 8.4853D-01 9.6208D-01
 Trust test= 8.27D-01 RLast= 3.21D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---   -0.00105  -0.00008   0.00117   0.00204   0.00230
     Eigenvalues ---    0.00297   0.00309   0.00377   0.00782   0.01086
     Eigenvalues ---    0.01210   0.01270   0.01712   0.01728   0.01964
     Eigenvalues ---    0.02702   0.02878   0.03157   0.03512   0.03627
     Eigenvalues ---    0.04069   0.04323   0.04501   0.04622   0.04733
     Eigenvalues ---    0.04799   0.04821   0.04881   0.04934   0.05038
     Eigenvalues ---    0.05287   0.05419   0.05580   0.05787   0.06484
     Eigenvalues ---    0.07656   0.08090   0.09209   0.09772   0.12049
     Eigenvalues ---    0.12802   0.13213   0.13329   0.13784   0.15581
     Eigenvalues ---    0.16047   0.16283   0.17153   0.17192   0.17893
     Eigenvalues ---    0.20582   0.21333   0.23842   0.25387   0.28811
     Eigenvalues ---    0.29998   0.31047   0.31635   0.33538   0.33940
     Eigenvalues ---    0.36117   0.36157   0.36199   0.36382   0.36422
     Eigenvalues ---    0.36479   0.37073   0.37108   0.47052   0.47304
     Eigenvalues ---    0.48037   0.48096   0.51190   0.51725   0.55196
     Eigenvalues ---    0.55931   0.80972   0.83030
 Eigenvalue     1 is  -1.05D-03 should be greater than     0.000000 Eigenvector:
                          D58       D83       D85       D6        D4
   1                   -0.20928  -0.18708  -0.18124   0.18115   0.18044
                          D84       D86       D3        D1        D88
   1                   -0.17321  -0.17074   0.16941   0.16869  -0.16491
 Eigenvalue     2 is  -7.66D-05 should be greater than     0.000000 Eigenvector:
                          D23       D24       D25       D26       D27
   1                    0.20187   0.19913   0.19658   0.19552   0.19278
                          D28       D20       D21       D22       D6
   1                    0.19023   0.17356   0.17082   0.16827  -0.16706
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.10156489D-03 EMin=-1.04898764D-03
 I=     1 Eig=   -1.05D-03 Dot1= -1.39D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.39D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.73D-05.
 Quintic linear search produced a step of -0.05065.
 Iteration  1 RMS(Cart)=  0.12247223 RMS(Int)=  0.00471468
 Iteration  2 RMS(Cart)=  0.00771515 RMS(Int)=  0.00076940
 Iteration  3 RMS(Cart)=  0.00002925 RMS(Int)=  0.00076921
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00076921
 ITry= 1 IFail=0 DXMaxC= 5.54D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86579   0.00030  -0.00021   0.00097  -0.00115   2.86464
    R2        2.45985   0.00037  -0.00001  -0.00137  -0.00138   2.45846
    R3        2.30576  -0.00014  -0.00004   0.00105   0.00011   2.30587
    R4        2.88229   0.00019  -0.00002  -0.00224  -0.00226   2.88002
    R5        2.78221  -0.00017  -0.00025  -0.00105  -0.00194   2.78027
    R6        2.05607  -0.00001   0.00002  -0.00001   0.00001   2.05608
    R7        2.04906  -0.00003  -0.00002  -0.00024  -0.00025   2.04880
    R8        2.05178   0.00003  -0.00001   0.00000  -0.00001   2.05177
    R9        2.05078  -0.00017   0.00000   0.00080   0.00080   2.05157
   R10        1.90722  -0.00012   0.00010   0.00009   0.00019   1.90741
   R11        1.91201  -0.00003  -0.00003   0.00024   0.00021   1.91222
   R12        3.88789  -0.00057   0.00013   0.00513   0.00661   3.89450
   R13        1.81325   0.00015   0.00002  -0.00034  -0.00032   1.81293
   R14        3.78096  -0.00006  -0.00039  -0.01619  -0.01550   3.76546
   R15        4.62051  -0.00011   0.00000   0.03187   0.03187   4.65238
   R16        3.87390   0.00004  -0.00150  -0.01676  -0.01972   3.85418
   R17        3.83826   0.00029   0.00057  -0.00195  -0.00207   3.83619
   R18        2.84521   0.00046   0.00033   0.00118   0.00326   2.84847
   R19        2.45512   0.00003   0.00003   0.00055   0.00059   2.45571
   R20        2.30794   0.00072   0.00016   0.00010   0.00146   2.30941
   R21        2.88532  -0.00031   0.00003  -0.00176  -0.00173   2.88359
   R22        2.78102   0.00029   0.00006   0.00195   0.00218   2.78320
   R23        2.05129  -0.00001  -0.00001   0.00034   0.00033   2.05162
   R24        2.05005  -0.00005   0.00002   0.00107   0.00109   2.05114
   R25        2.05206  -0.00015   0.00009  -0.00058  -0.00049   2.05157
   R26        2.04770  -0.00003   0.00000  -0.00010  -0.00010   2.04760
   R27        1.91121   0.00000   0.00013  -0.00038  -0.00025   1.91096
   R28        1.90718   0.00025   0.00005  -0.00036  -0.00031   1.90687
   R29        1.82153  -0.00011  -0.00003  -0.00023  -0.00025   1.82127
    A1        2.09247   0.00052   0.00014   0.00645   0.00753   2.10000
    A2        2.12468  -0.00033  -0.00020  -0.00485  -0.00694   2.11774
    A3        2.06558  -0.00020   0.00006  -0.00179  -0.00078   2.06480
    A4        1.98534  -0.00011  -0.00016   0.01331   0.01371   1.99905
    A5        1.88009   0.00016  -0.00018  -0.00392  -0.00566   1.87444
    A6        1.83564   0.00000   0.00000  -0.00593  -0.00566   1.82999
    A7        1.96289  -0.00006   0.00041   0.00298   0.00423   1.96712
    A8        1.90857   0.00012  -0.00005  -0.00255  -0.00292   1.90565
    A9        1.88465  -0.00011  -0.00004  -0.00532  -0.00534   1.87931
   A10        1.89794   0.00005   0.00007  -0.00113  -0.00107   1.89688
   A11        1.93937   0.00008   0.00009   0.00528   0.00536   1.94473
   A12        1.96055  -0.00008  -0.00023  -0.00026  -0.00050   1.96005
   A13        1.89957  -0.00002   0.00005  -0.00205  -0.00200   1.89757
   A14        1.86823  -0.00002  -0.00001  -0.00669  -0.00670   1.86153
   A15        1.89603  -0.00002   0.00003   0.00430   0.00431   1.90034
   A16        1.91351   0.00015  -0.00002  -0.00047  -0.00100   1.91251
   A17        1.92146  -0.00002   0.00012  -0.00059  -0.00049   1.92097
   A18        1.95469  -0.00002   0.00003  -0.00621  -0.00526   1.94943
   A19        1.85657   0.00000   0.00040  -0.00049   0.00005   1.85662
   A20        1.99701  -0.00010  -0.00144  -0.00047  -0.00226   1.99475
   A21        1.81491  -0.00003   0.00102   0.00897   0.00978   1.82469
   A22        1.98941   0.00066  -0.00008   0.00253   0.00244   1.99185
   A23        2.02775   0.00008   0.00028   0.00418   0.00532   2.03307
   A24        1.41499   0.00010  -0.00034   0.00102  -0.00174   1.41325
   A25        1.71623   0.00009   0.00183   0.00665   0.00832   1.72455
   A26        1.78566  -0.00019  -0.00165   0.00170  -0.00213   1.78353
   A27        2.78220   0.00001  -0.00118  -0.01923  -0.02065   2.76155
   A28        1.74964  -0.00019   0.00082  -0.03676  -0.03524   1.71441
   A29        2.83947   0.00024   0.00093   0.08280   0.08352   2.92299
   A30        1.57756  -0.00008   0.00104   0.01441   0.01942   1.59698
   A31        1.67678  -0.00003  -0.00130  -0.04823  -0.04867   1.62812
   A32        1.77367  -0.00011  -0.00035   0.01512   0.01516   1.78883
   A33        1.40768   0.00025   0.00068   0.00620   0.00879   1.41647
   A34        2.00330  -0.00010  -0.00017  -0.00278  -0.00302   2.00028
   A35        2.13499  -0.00001   0.00019   0.00505   0.00530   2.14029
   A36        2.14468   0.00010  -0.00002  -0.00206  -0.00213   2.14254
   A37        1.91746  -0.00007  -0.00018   0.01350   0.01305   1.93051
   A38        1.87125   0.00004   0.00020   0.00480   0.00469   1.87595
   A39        1.88485   0.00003   0.00003  -0.00970  -0.00938   1.87548
   A40        1.94542  -0.00007  -0.00009   0.00412   0.00431   1.94973
   A41        1.90843   0.00002   0.00006  -0.00652  -0.00648   1.90196
   A42        1.93517   0.00004  -0.00001  -0.00615  -0.00634   1.92883
   A43        1.90749   0.00002  -0.00011  -0.00221  -0.00232   1.90517
   A44        1.93725  -0.00028   0.00006   0.00105   0.00111   1.93836
   A45        1.92520   0.00005   0.00002   0.00047   0.00049   1.92569
   A46        1.90055   0.00015   0.00001   0.00069   0.00070   1.90125
   A47        1.89090  -0.00004   0.00005   0.00013   0.00017   1.89107
   A48        1.90170   0.00010  -0.00004  -0.00013  -0.00016   1.90154
   A49        1.94606   0.00000  -0.00048   0.01654   0.01288   1.95894
   A50        1.80464  -0.00003   0.00117  -0.01432  -0.01255   1.79208
   A51        2.00808  -0.00016  -0.00121  -0.00713  -0.00711   2.00097
   A52        1.92780  -0.00004   0.00012  -0.00083  -0.00013   1.92767
   A53        1.91810   0.00023   0.00031   0.00007   0.00181   1.91991
   A54        1.85308  -0.00002   0.00020   0.00431   0.00390   1.85698
   A55        1.93987  -0.00001  -0.00001  -0.00047  -0.00048   1.93939
   A56        1.99993  -0.00024  -0.00104   0.00130  -0.00254   1.99739
    D1        0.83798   0.00014  -0.00072  -0.10121  -0.10199   0.73599
    D2        3.02615   0.00011  -0.00044  -0.09098  -0.09111   2.93504
    D3       -1.25006   0.00005  -0.00056  -0.10164  -0.10234  -1.35240
    D4       -2.33625   0.00000  -0.00062  -0.10826  -0.10865  -2.44490
    D5       -0.14807  -0.00003  -0.00034  -0.09802  -0.09777  -0.24585
    D6        1.85890  -0.00008  -0.00047  -0.10869  -0.10900   1.74990
    D7       -0.02261   0.00002   0.00041  -0.04871  -0.04819  -0.07080
    D8       -3.13266   0.00015   0.00032  -0.04183  -0.04161   3.10891
    D9        0.00624   0.00004  -0.00111   0.08944   0.08801   0.09425
   D10        3.11568  -0.00008  -0.00101   0.08265   0.08163  -3.08587
   D11        3.13453   0.00002  -0.00075  -0.03101  -0.03219   3.10234
   D12        1.04409  -0.00004  -0.00091  -0.03099  -0.03232   1.01177
   D13       -1.08407  -0.00002  -0.00085  -0.04019  -0.04147  -1.12554
   D14        0.99113  -0.00006  -0.00071  -0.03843  -0.03876   0.95237
   D15       -1.09932  -0.00012  -0.00087  -0.03841  -0.03889  -1.13820
   D16        3.05571  -0.00010  -0.00081  -0.04762  -0.04804   3.00767
   D17       -1.10248   0.00003  -0.00089  -0.03192  -0.03277  -1.13525
   D18        3.09026  -0.00003  -0.00105  -0.03189  -0.03290   3.05736
   D19        0.96210  -0.00001  -0.00099  -0.04110  -0.04205   0.92005
   D20        2.44344  -0.00001  -0.00035   0.05000   0.04953   2.49296
   D21       -1.80308   0.00007   0.00019   0.04879   0.04871  -1.75437
   D22        0.20703   0.00002   0.00154   0.05578   0.05732   0.26435
   D23       -1.63827  -0.00008  -0.00040   0.06629   0.06595  -1.57232
   D24        0.39840   0.00000   0.00014   0.06508   0.06513   0.46354
   D25        2.40851  -0.00005   0.00149   0.07207   0.07374   2.48225
   D26        0.46915  -0.00003  -0.00024   0.06137   0.06133   0.53048
   D27        2.50582   0.00005   0.00030   0.06016   0.06052   2.56634
   D28       -1.76726   0.00000   0.00166   0.06715   0.06912  -1.69814
   D29       -0.17133   0.00002  -0.00167  -0.01625  -0.01797  -0.18930
   D30       -1.90179   0.00021  -0.00221   0.02202   0.01937  -1.88243
   D31        2.66872   0.00025  -0.00095   0.07022   0.06832   2.73704
   D32        0.98946   0.00004   0.00190   0.05752   0.05973   1.04919
   D33       -2.36262  -0.00009  -0.00051  -0.00997  -0.01036  -2.37298
   D34        2.19010   0.00010  -0.00106   0.02830   0.02698   2.21708
   D35        0.47743   0.00014   0.00020   0.07650   0.07594   0.55337
   D36       -1.20184  -0.00007   0.00306   0.06381   0.06734  -1.13449
   D37        1.90289  -0.00003  -0.00089  -0.01473  -0.01540   1.88749
   D38        0.17242   0.00017  -0.00144   0.02354   0.02194   0.19437
   D39       -1.54025   0.00021  -0.00017   0.07174   0.07090  -1.46935
   D40        3.06367   0.00000   0.00268   0.05904   0.06231   3.12598
   D41        0.09457  -0.00003   0.00155  -0.03898  -0.03739   0.05718
   D42        1.78634   0.00011   0.00326  -0.02698  -0.02425   1.76209
   D43       -1.69943   0.00015   0.00808  -0.09504  -0.08825  -1.78767
   D44       -2.71858  -0.00003   0.00315  -0.01058  -0.00742  -2.72600
   D45       -2.49757  -0.00008   0.00240  -0.05525  -0.05354  -2.55110
   D46        1.71423  -0.00002   0.00181  -0.05403  -0.05228   1.66195
   D47       -0.29822   0.00011   0.00145  -0.04675  -0.04581  -0.34403
   D48       -0.75957  -0.00017  -0.00382   0.01701   0.01353  -0.74604
   D49       -2.83096  -0.00011  -0.00440   0.01822   0.01479  -2.81617
   D50        1.43978   0.00002  -0.00477   0.02551   0.02126   1.46104
   D51        2.04157  -0.00014   0.00103  -0.05079  -0.05044   1.99113
   D52       -0.02982  -0.00008   0.00044  -0.04957  -0.04918  -0.07900
   D53       -2.04227   0.00005   0.00008  -0.04229  -0.04271  -2.08498
   D54        0.28181  -0.00005   0.00115  -0.07373  -0.07341   0.20840
   D55       -1.78958   0.00001   0.00057  -0.07252  -0.07215  -1.86173
   D56        2.48116   0.00014   0.00020  -0.06524  -0.06568   2.41548
   D57        1.60807   0.00014  -0.00409   0.05638   0.05095   1.65901
   D58        2.74187   0.00020  -0.00090   0.12557   0.12233   2.86420
   D59       -1.78647  -0.00002   0.00013   0.09171   0.09132  -1.69515
   D60       -0.14000   0.00002  -0.00103   0.04089   0.04056  -0.09944
   D61        1.27381  -0.00011   0.00031  -0.07129  -0.07107   1.20274
   D62       -2.89261  -0.00020   0.00021  -0.05550  -0.05509  -2.94770
   D63       -0.80639  -0.00011   0.00032  -0.06537  -0.06506  -0.87145
   D64       -1.84592  -0.00002   0.00044  -0.08182  -0.08097  -1.92688
   D65        0.27085  -0.00011   0.00034  -0.06604  -0.06500   0.20585
   D66        2.35707  -0.00003   0.00045  -0.07591  -0.07496   2.28210
   D67       -3.10993   0.00016   0.00018  -0.01496  -0.01451  -3.12444
   D68        0.00966   0.00007   0.00006  -0.00426  -0.00449   0.00517
   D69       -0.03957   0.00005   0.00064   0.00320   0.00311  -0.03646
   D70        3.12566   0.00014   0.00078  -0.00819  -0.00759   3.11807
   D71       -3.09221   0.00000  -0.00059   0.01710   0.01643  -3.07578
   D72        1.09450  -0.00002  -0.00058   0.01702   0.01637   1.11087
   D73       -1.01506   0.00000  -0.00059   0.01617   0.01551  -0.99956
   D74        1.11933   0.00004  -0.00066  -0.00018  -0.00082   1.11851
   D75       -0.97715   0.00001  -0.00065  -0.00026  -0.00089  -0.97803
   D76       -3.08671   0.00004  -0.00066  -0.00110  -0.00175  -3.08846
   D77       -1.02652   0.00002  -0.00063   0.00938   0.00881  -1.01771
   D78       -3.12299  -0.00001  -0.00061   0.00930   0.00874  -3.11425
   D79        1.05063   0.00001  -0.00063   0.00845   0.00788   1.05851
   D80       -0.35380   0.00011  -0.00109   0.09023   0.08982  -0.26398
   D81        1.64245   0.00004   0.00013   0.08192   0.08191   1.72436
   D82       -2.60184   0.00013   0.00063   0.08673   0.08769  -2.51415
   D83        1.74526   0.00001  -0.00124   0.11225   0.11152   1.85678
   D84       -2.54168  -0.00005  -0.00002   0.10393   0.10361  -2.43806
   D85       -0.50279   0.00003   0.00048   0.10875   0.10939  -0.39340
   D86       -2.40745   0.00002  -0.00124   0.10244   0.10179  -2.30566
   D87       -0.41119  -0.00004  -0.00001   0.09413   0.09388  -0.31732
   D88        1.62769   0.00005   0.00049   0.09894   0.09966   1.72735
         Item               Value     Threshold  Converged?
 Maximum Force            0.000717     0.000450     NO 
 RMS     Force            0.000153     0.000300     YES
 Maximum Displacement     0.554292     0.001800     NO 
 RMS     Displacement     0.122190     0.001200     NO 
 Predicted change in Energy=-3.243639D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:21:28 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.689978   -0.447299   -1.095034
      2          6           0       -2.878719    0.749795   -0.184377
      3          6           0       -4.131589    0.694917    0.681655
      4          1           0       -4.151576    1.571419    1.319458
      5          1           0       -4.142372   -0.192039    1.307792
      6          1           0       -5.042140    0.719052    0.090943
      7          7           0       -1.647395    0.899019    0.606929
      8          1           0       -2.945340    1.603266   -0.855910
      9          1           0       -1.442916    1.879409    0.732738
     10          1           0       -1.781277    0.514342    1.533239
     11          8           0       -3.702872   -0.948324   -1.739643
     12          1           0       -4.543295   -0.535046   -1.531650
     13          8           0       -1.588252   -0.939683   -1.275817
     14         29           0       -0.093198   -0.195889   -0.188610
     15         17           0        0.024670   -1.973155    1.510964
     16          6           0        2.374983   -0.283224   -1.440805
     17          6           0        2.670656    0.763409   -0.397146
     18          6           0        2.879714    2.127416   -1.048492
     19          1           0        3.156147    2.847988   -0.285285
     20          1           0        1.974318    2.466917   -1.542072
     21          1           0        3.680282    2.078056   -1.776999
     22          7           0        1.540658    0.778096    0.547336
     23          1           0        3.585393    0.469792    0.108550
     24          1           0        1.764810    0.241665    1.374741
     25          1           0        1.363354    1.721383    0.858789
     26          8           0        3.377680   -0.574317   -2.214482
     27          1           0        3.129633   -1.235353   -2.870506
     28          8           0        1.276371   -0.805682   -1.557345
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515900   0.000000
     3  C    2.557249   1.524043   0.000000
     4  H    3.470052   2.134655   1.084180   0.000000
     5  H    2.819251   2.170355   1.085751   1.763520   0.000000
     6  H    2.880899   2.181086   1.085646   1.740368   1.766463
     7  N    2.407535   1.471255   2.493684   2.689004   2.811855
     8  H    2.080194   1.088029   2.143919   2.487619   3.055751
     9  H    3.210838   2.044177   2.938467   2.788537   3.450890
    10  H    2.942500   2.051835   2.506346   2.604119   2.474787
    11  O    1.300962   2.445749   2.957486   3.988550   3.170487
    12  H    1.906074   2.497353   2.565353   3.566435   2.888049
    13  O    1.220215   2.389745   3.601691   4.428512   3.709116
    14  Cu   2.761897   2.941677   4.226050   4.676332   4.316833
    15  Cl   4.060636   4.326465   5.008078   5.481031   4.536286
    16  C    5.079400   5.499739   6.913543   7.324939   7.073826
    17  C    5.539789   5.553470   6.887600   7.081135   7.087810
    18  C    6.136187   5.983652   7.362325   7.440119   7.761549
    19  H    6.759570   6.390008   7.660403   7.589970   8.065236
    20  H    5.517984   5.323890   6.735506   6.820326   7.252976
    21  H    6.886415   6.879042   8.305624   8.436987   8.709948
    22  N    4.700771   4.479632   5.674447   5.798885   5.815178
    23  H    6.455226   6.476801   7.741507   7.908260   7.848220
    24  H    5.139999   4.924572   5.954269   6.064234   5.923460
    25  H    4.995008   4.475195   5.592799   5.536169   5.846008
    26  O    6.171367   6.709480   8.147864   8.589681   8.312865
    27  H    6.135243   6.874329   8.310784   8.857188   8.451552
    28  O    4.009251   4.644279   6.042429   6.587050   6.160223
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438447   0.000000
     8  H    2.464738   2.078586   0.000000
     9  H    3.835719   1.009358   2.203936   0.000000
    10  H    3.571464   1.011905   2.872078   1.618239   0.000000
    11  O    2.815106   3.625474   2.804541   4.383622   4.067392
    12  H    2.110549   3.875087   2.753628   4.535350   4.257172
    13  O    4.068019   2.632310   2.912834   3.464490   3.168950
    14  Cu   5.040565   2.060882   3.437581   2.641492   2.513723
    15  Cl   5.910753   3.444192   5.216688   4.195436   3.074017
    16  C    7.639668   4.665880   5.675102   4.896695   5.172576
    17  C    7.728352   4.435327   5.696950   4.409487   4.858820
    18  C    8.126350   4.974344   5.851758   4.681818   5.567062
    19  H    8.478551   5.260090   6.253246   4.808940   5.755961
    20  H    7.412992   4.493697   5.041799   4.146977   5.232072
    21  H    9.023123   5.954611   6.706169   5.708363   6.575067
    22  N    6.598865   3.190903   4.772231   3.185747   3.475173
    23  H    8.631151   5.273963   6.698165   5.259327   5.552735
    24  H    6.943386   3.558763   5.386583   3.658398   3.560085
    25  H    6.528753   3.131187   4.638857   2.813542   3.435191
    26  O    8.825030   5.948315   6.824087   6.159953   6.468804
    27  H    8.908858   6.282364   7.001546   6.602523   6.824327
    28  O    6.705613   4.017275   4.910997   4.455190   4.543500
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959359   0.000000
    13  O    2.164909   2.993570   0.000000
    14  Cu   4.000201   4.660703   1.992595   0.000000
    15  Cl   5.050870   5.673796   3.381675   2.461934   0.000000
    16  C    6.121437   6.923456   4.020621   2.769032   4.134341
    17  C    6.734552   7.417154   4.670212   2.933024   4.258041
    18  C    7.298514   7.900836   5.424158   3.869799   5.613980
    19  H    7.973286   8.501750   6.151173   4.453400   6.022963
    20  H    6.628227   7.175735   4.936367   3.632769   5.730304
    21  H    7.979433   8.632249   6.092240   4.683264   6.370754
    22  N    5.975400   6.562089   4.008083   2.039546   3.285754
    23  H    7.651515   8.353175   5.538022   3.750129   4.540210
    24  H    6.403984   6.988747   4.434418   2.467329   2.819941
    25  H    6.288548   6.759747   4.511074   2.625742   3.983342
    26  O    7.106305   7.950449   5.067057   4.036627   5.203688
    27  H    6.931405   7.820281   4.988877   4.319686   5.420556
    28  O    4.984621   5.826012   2.881541   2.030025   3.513442
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507345   0.000000
    18  C    2.493962   1.525933   0.000000
    19  H    3.427818   2.143288   1.085414   0.000000
    20  H    2.781018   2.167413   1.085645   1.766762   0.000000
    21  H    2.718911   2.156765   1.083545   1.758614   1.765423
    22  N    2.403165   1.472806   2.482016   2.754545   2.721360
    23  H    2.105381   1.085672   2.141132   2.448505   3.051004
    24  H    2.928331   2.057270   3.266669   3.388868   3.674702
    25  H    3.214027   2.050396   2.470209   2.406710   2.587128
    26  O    1.299504   2.364763   2.984436   3.934850   3.416235
    27  H    1.876190   3.212977   3.832807   4.832985   4.099548
    28  O    1.222085   2.398362   3.381228   4.301279   3.346231
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416200   0.000000
    23  H    2.480083   2.113888   0.000000
    24  H    4.120053   1.011238   2.229306   0.000000
    25  H    3.527428   1.009074   2.658344   1.617695   0.000000
    26  O    2.705187   3.582081   2.555345   4.018669   4.332751
    27  H    3.532372   4.273226   3.462660   4.697494   5.076383
    28  O    3.760715   2.647240   3.119876   3.151609   3.497331
                   26         27         28
    26  O    0.000000
    27  H    0.963776   0.000000
    28  O    2.213788   2.311620   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.27D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.408801   -0.760801    0.799875
      2          6           0       -2.635753   -0.832894   -0.697205
      3          6           0       -3.996343   -0.322366   -1.156399
      4          1           0       -4.041749   -0.379555   -2.238117
      5          1           0       -4.155549    0.708465   -0.854908
      6          1           0       -4.813208   -0.929210   -0.778113
      7          7           0       -1.517251   -0.131026   -1.345992
      8          1           0       -2.549158   -1.889528   -0.941815
      9          1           0       -1.263276   -0.612473   -2.195997
     10          1           0       -1.803817    0.799931   -1.620129
     11          8           0       -3.356461   -1.098288    1.624827
     12          1           0       -4.186183   -1.322198    1.198454
     13          8           0       -1.330225   -0.427316    1.262894
     14         29           0        0.050211    0.172542   -0.042863
     15         17           0       -0.192063    2.601282    0.279071
     16          6           0        2.654511   -0.362791    0.730815
     17          6           0        2.877293   -0.165903   -0.746917
     18          6           0        3.269536   -1.482519   -1.411100
     19          1           0        3.488780   -1.301597   -2.458631
     20          1           0        2.466697   -2.209832   -1.339747
     21          1           0        4.157011   -1.890935   -0.942428
     22          7           0        1.632246    0.380301   -1.313198
     23          1           0        3.690937    0.543631   -0.861934
     24          1           0        1.702284    1.383628   -1.418233
     25          1           0        1.480914    0.006916   -2.238353
     26          8           0        3.730827   -0.625191    1.410081
     27          1           0        3.529121   -0.756401    2.343335
     28          8           0        1.548173   -0.293908    1.245367
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8193506      0.3097966      0.2995497
 Leave Link  202 at Thu Jul  1 11:21:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.3993680970 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2197
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.40D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.10%
 GePol: Cavity surface area                          =    297.646 Ang**2
 GePol: Cavity volume                                =    305.901 Ang**3
 Leave Link  301 at Thu Jul  1 11:21:28 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.45D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.69D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:21:30 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:21:30 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999452    0.032453    0.006487   -0.000371 Ang=   3.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05050020800    
 Leave Link  401 at Thu Jul  1 11:21:38 2021, MaxMem=  4294967296 cpu:       119.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14480427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2184.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   1511    616.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2184.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.08D-09 for   1910   1031.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.33D-15 for    157.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.84D-15 for   1847    319.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    487.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.23D-16 for   2186    635.
 E= -2747.55099508722    
 DIIS: error= 8.79D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55099508722     IErMin= 1 ErrMin= 8.79D-03
 ErrMax= 8.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-01 BMatP= 2.69D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.79D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.441 Goal=   None    Shift=    0.000
 Gap=     0.442 Goal=   None    Shift=    0.000
 GapD=    0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.02D-03 MaxDP=7.14D-01              OVMax= 3.56D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.00D-03    CP:  9.61D-01
 E= -2747.58701002227     Delta-E=       -0.036014935054 Rises=F Damp=F
 DIIS: error= 6.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58701002227     IErMin= 2 ErrMin= 6.51D-04
 ErrMax= 6.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.69D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03
 Coeff-Com: -0.381D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.378D-01 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.02D-04 MaxDP=1.14D-01 DE=-3.60D-02 OVMax= 8.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.04D-04    CP:  9.58D-01  1.11D+00
 E= -2747.58839914975     Delta-E=       -0.001389127477 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58839914975     IErMin= 3 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 2.58D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com: -0.106D-01 0.105D+00 0.906D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.106D-01 0.105D+00 0.906D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=7.93D-03 DE=-1.39D-03 OVMax= 2.88D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  9.58D-01  1.11D+00  9.37D-01
 E= -2747.58847941611     Delta-E=       -0.000080266365 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58847941611     IErMin= 3 ErrMin= 2.03D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 3.51D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com:  0.545D-03-0.112D+00 0.484D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.543D-03-0.112D+00 0.483D+00 0.628D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.93D-05 MaxDP=4.90D-03 DE=-8.03D-05 OVMax= 1.26D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.40D-05    CP:  9.58D-01  1.11D+00  1.01D+00  8.44D-01
 E= -2747.58853317523     Delta-E=       -0.000053759111 Rises=F Damp=F
 DIIS: error= 8.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58853317523     IErMin= 5 ErrMin= 8.72D-05
 ErrMax= 8.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 2.49D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-03-0.296D-01 0.720D-01 0.136D+00 0.821D+00
 Coeff:      0.500D-03-0.296D-01 0.720D-01 0.136D+00 0.821D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.66D-05 MaxDP=4.88D-03 DE=-5.38D-05 OVMax= 1.15D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  9.58D-01  1.11D+00  1.04D+00  8.59D-01  9.05D-01
 E= -2747.58853867762     Delta-E=       -0.000005502397 Rises=F Damp=F
 DIIS: error= 7.98D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58853867762     IErMin= 6 ErrMin= 7.98D-05
 ErrMax= 7.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03 0.114D-01-0.753D-01-0.788D-01 0.388D+00 0.754D+00
 Coeff:      0.120D-03 0.114D-01-0.753D-01-0.788D-01 0.388D+00 0.754D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=4.85D-03 DE=-5.50D-06 OVMax= 1.24D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  9.59D-01  1.10D+00  1.02D+00  8.94D-01  1.14D+00
                    CP:  1.37D+00
 E= -2747.58854318187     Delta-E=       -0.000004504243 Rises=F Damp=F
 DIIS: error= 7.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58854318187     IErMin= 7 ErrMin= 7.37D-05
 ErrMax= 7.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03 0.137D-01-0.470D-01-0.695D-01-0.136D+00 0.243D+00
 Coeff-Com:  0.996D+00
 Coeff:     -0.124D-03 0.137D-01-0.470D-01-0.695D-01-0.136D+00 0.243D+00
 Coeff:      0.996D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=3.35D-03 DE=-4.50D-06 OVMax= 1.58D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  9.59D-01  1.10D+00  1.02D+00  9.46D-01  1.30D+00
                    CP:  1.92D+00  1.46D+00
 E= -2747.58854790320     Delta-E=       -0.000004721333 Rises=F Damp=F
 DIIS: error= 6.71D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58854790320     IErMin= 8 ErrMin= 6.71D-05
 ErrMax= 6.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.818D-04-0.716D-02 0.482D-01 0.503D-01-0.253D+00-0.484D+00
 Coeff-Com: -0.367D-01 0.168D+01
 Coeff:     -0.818D-04-0.716D-02 0.482D-01 0.503D-01-0.253D+00-0.484D+00
 Coeff:     -0.367D-01 0.168D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.06D-05 MaxDP=6.03D-03 DE=-4.72D-06 OVMax= 2.86D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.59D-01  1.10D+00  1.01D+00  1.01D+00  1.59D+00
                    CP:  2.86D+00  2.90D+00  2.20D+00
 E= -2747.58855497670     Delta-E=       -0.000007073502 Rises=F Damp=F
 DIIS: error= 5.33D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58855497670     IErMin= 9 ErrMin= 5.33D-05
 ErrMax= 5.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.292D-01 0.119D+00 0.159D+00 0.982D-02-0.838D+00
 Coeff-Com: -0.170D+01 0.159D+01 0.169D+01
 Coeff:      0.140D-03-0.292D-01 0.119D+00 0.159D+00 0.982D-02-0.838D+00
 Coeff:     -0.170D+01 0.159D+01 0.169D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.46D-05 MaxDP=1.27D-02 DE=-7.07D-06 OVMax= 6.09D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.89D-05    CP:  9.59D-01  1.10D+00  1.02D+00  1.14D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58856461282     Delta-E=       -0.000009636119 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58856461282     IErMin=10 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03-0.131D-01 0.435D-01 0.642D-01 0.129D+00-0.231D+00
 Coeff-Com: -0.930D+00 0.149D-01 0.978D+00 0.944D+00
 Coeff:      0.122D-03-0.131D-01 0.435D-01 0.642D-01 0.129D+00-0.231D+00
 Coeff:     -0.930D+00 0.149D-01 0.978D+00 0.944D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=7.42D-03 DE=-9.64D-06 OVMax= 3.54D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.71D-06    CP:  9.59D-01  1.10D+00  1.01D+00  1.22D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.62D+00
 E= -2747.58856686489     Delta-E=       -0.000002252064 Rises=F Damp=F
 DIIS: error= 8.87D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58856686489     IErMin=11 ErrMin= 8.87D-06
 ErrMax= 8.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 4.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.372D-02-0.185D-01-0.228D-01 0.396D-01 0.161D+00
 Coeff-Com:  0.171D+00-0.442D+00-0.161D+00 0.332D+00 0.936D+00
 Coeff:      0.147D-05 0.372D-02-0.185D-01-0.228D-01 0.396D-01 0.161D+00
 Coeff:      0.171D+00-0.442D+00-0.161D+00 0.332D+00 0.936D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=2.30D-03 DE=-2.25D-06 OVMax= 1.08D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  9.59D-01  1.10D+00  1.01D+00  1.25D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.30D+00
 E= -2747.58856708329     Delta-E=       -0.000000218408 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58856708329     IErMin=12 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 7.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.221D-02-0.866D-02-0.118D-01-0.494D-02 0.591D-01
 Coeff-Com:  0.136D+00-0.108D+00-0.132D+00-0.257D-01 0.236D+00 0.859D+00
 Coeff:     -0.112D-04 0.221D-02-0.866D-02-0.118D-01-0.494D-02 0.591D-01
 Coeff:      0.136D+00-0.108D+00-0.132D+00-0.257D-01 0.236D+00 0.859D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=4.61D-04 DE=-2.18D-07 OVMax= 1.73D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.59D-01  1.10D+00  1.01D+00  1.26D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.31D+00  1.29D+00
 E= -2747.58856711178     Delta-E=       -0.000000028482 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58856711178     IErMin=13 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-05-0.840D-03 0.461D-02 0.540D-02-0.132D-01-0.437D-01
 Coeff-Com: -0.277D-01 0.115D+00 0.375D-01-0.121D+00-0.245D+00 0.209D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.255D-05-0.840D-03 0.461D-02 0.540D-02-0.132D-01-0.437D-01
 Coeff:     -0.277D-01 0.115D+00 0.375D-01-0.121D+00-0.245D+00 0.209D+00
 Coeff:      0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=3.34D-04 DE=-2.85D-08 OVMax= 1.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.32D-07    CP:  9.59D-01  1.10D+00  1.01D+00  1.26D+00  2.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.37D+00  1.52D+00  1.70D+00
 E= -2747.58856713632     Delta-E=       -0.000000024540 Rises=F Damp=F
 DIIS: error= 3.25D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58856713632     IErMin=14 ErrMin= 3.25D-06
 ErrMax= 3.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.746D-05-0.120D-02 0.438D-02 0.611D-02 0.588D-02-0.281D-01
 Coeff-Com: -0.746D-01 0.393D-01 0.779D-01 0.341D-01-0.100D+00-0.584D+00
 Coeff-Com: -0.183D+00 0.180D+01
 Coeff:      0.746D-05-0.120D-02 0.438D-02 0.611D-02 0.588D-02-0.281D-01
 Coeff:     -0.746D-01 0.393D-01 0.779D-01 0.341D-01-0.100D+00-0.584D+00
 Coeff:     -0.183D+00 0.180D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=2.84D-04 DE=-2.45D-08 OVMax= 2.04D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  9.59D-01  1.10D+00  1.01D+00  1.26D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.46D+00  1.79D+00  2.64D+00  3.00D+00
 E= -2747.58856716802     Delta-E=       -0.000000031705 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58856716802     IErMin=15 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 7.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-05 0.405D-03-0.285D-02-0.303D-02 0.134D-01 0.338D-01
 Coeff-Com: -0.107D-02-0.871D-01-0.173D-01 0.132D+00 0.173D+00-0.491D+00
 Coeff-Com: -0.116D+01 0.953D+00 0.145D+01
 Coeff:      0.421D-05 0.405D-03-0.285D-02-0.303D-02 0.134D-01 0.338D-01
 Coeff:     -0.107D-02-0.871D-01-0.173D-01 0.132D+00 0.173D+00-0.491D+00
 Coeff:     -0.116D+01 0.953D+00 0.145D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=3.55D-04 DE=-3.17D-08 OVMax= 2.82D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  9.59D-01  1.10D+00  1.01D+00  1.27D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.50D+00  2.04D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2747.58856719431     Delta-E=       -0.000000026294 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58856719431     IErMin=16 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 4.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05 0.918D-03-0.410D-02-0.518D-02 0.388D-02 0.352D-01
 Coeff-Com:  0.405D-01-0.687D-01-0.555D-01 0.595D-01 0.149D+00 0.332D-01
 Coeff-Com: -0.597D+00-0.432D+00 0.874D+00 0.966D+00
 Coeff:     -0.184D-05 0.918D-03-0.410D-02-0.518D-02 0.388D-02 0.352D-01
 Coeff:      0.405D-01-0.687D-01-0.555D-01 0.595D-01 0.149D+00 0.332D-01
 Coeff:     -0.597D+00-0.432D+00 0.874D+00 0.966D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=2.35D-04 DE=-2.63D-08 OVMax= 1.89D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.05D-07    CP:  9.59D-01  1.10D+00  1.01D+00  1.27D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.52D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00
 E= -2747.58856720139     Delta-E=       -0.000000007078 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58856720139     IErMin=17 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-06 0.362D-04-0.254D-04-0.120D-03-0.112D-02-0.188D-02
 Coeff-Com:  0.519D-02 0.224D-02-0.613D-03-0.133D-01-0.454D-02 0.880D-01
 Coeff-Com:  0.108D+00-0.244D+00-0.133D+00 0.186D+00 0.101D+01
 Coeff:     -0.665D-06 0.362D-04-0.254D-04-0.120D-03-0.112D-02-0.188D-02
 Coeff:      0.519D-02 0.224D-02-0.613D-03-0.133D-01-0.454D-02 0.880D-01
 Coeff:      0.108D+00-0.244D+00-0.133D+00 0.186D+00 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.45D-07 MaxDP=6.34D-05 DE=-7.08D-09 OVMax= 4.43D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  9.59D-01  1.10D+00  1.01D+00  1.27D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.55D+00  2.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.45D+00
 E= -2747.58856720191     Delta-E=       -0.000000000515 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58856720191     IErMin=18 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-06-0.152D-03 0.702D-03 0.874D-03-0.920D-03-0.641D-02
 Coeff-Com: -0.601D-02 0.127D-01 0.916D-02-0.134D-01-0.267D-01 0.187D-01
 Coeff-Com:  0.137D+00 0.780D-02-0.196D+00-0.123D+00 0.282D+00 0.903D+00
 Coeff:      0.168D-06-0.152D-03 0.702D-03 0.874D-03-0.920D-03-0.641D-02
 Coeff:     -0.601D-02 0.127D-01 0.916D-02-0.134D-01-0.267D-01 0.187D-01
 Coeff:      0.137D+00 0.780D-02-0.196D+00-0.123D+00 0.282D+00 0.903D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.36D-05 DE=-5.15D-10 OVMax= 9.01D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.86D-08    CP:  9.59D-01  1.10D+00  1.01D+00  1.27D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.55D+00  2.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.58D+00  1.26D+00
 E= -2747.58856720204     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58856720204     IErMin=19 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-06-0.361D-04 0.145D-03 0.197D-03-0.815D-04-0.842D-03
 Coeff-Com: -0.214D-02 0.273D-02 0.128D-02-0.457D-03-0.514D-02-0.999D-02
 Coeff-Com:  0.127D-01 0.437D-01-0.214D-01-0.618D-01-0.119D+00 0.205D+00
 Coeff-Com:  0.955D+00
 Coeff:      0.139D-06-0.361D-04 0.145D-03 0.197D-03-0.815D-04-0.842D-03
 Coeff:     -0.214D-02 0.273D-02 0.128D-02-0.457D-03-0.514D-02-0.999D-02
 Coeff:      0.127D-01 0.437D-01-0.214D-01-0.618D-01-0.119D+00 0.205D+00
 Coeff:      0.955D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=1.39D-05 DE=-1.36D-10 OVMax= 3.42D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  9.59D-01  1.10D+00  1.01D+00  1.27D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.54D+00  2.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.62D+00  1.33D+00  1.37D+00
 E= -2747.58856720206     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 9.11D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58856720206     IErMin=20 ErrMin= 9.11D-08
 ErrMax= 9.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-08 0.270D-04-0.128D-03-0.158D-03 0.197D-03 0.128D-02
 Coeff-Com:  0.931D-03-0.245D-02-0.176D-02 0.319D-02 0.525D-02-0.819D-02
 Coeff-Com: -0.319D-01 0.105D-01 0.461D-01 0.151D-01-0.109D+00-0.189D+00
 Coeff-Com:  0.272D+00 0.989D+00
 Coeff:     -0.699D-08 0.270D-04-0.128D-03-0.158D-03 0.197D-03 0.128D-02
 Coeff:      0.931D-03-0.245D-02-0.176D-02 0.319D-02 0.525D-02-0.819D-02
 Coeff:     -0.319D-01 0.105D-01 0.461D-01 0.151D-01-0.109D+00-0.189D+00
 Coeff:      0.272D+00 0.989D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=2.94D-06 DE=-1.27D-11 OVMax= 2.58D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58856720201     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 7.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58856720206     IErMin=20 ErrMin= 7.78D-08
 ErrMax= 7.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 5.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-05-0.332D-04-0.473D-04 0.177D-04 0.835D-04 0.711D-03
 Coeff-Com: -0.739D-03-0.103D-03-0.334D-03 0.117D-02 0.332D-02-0.160D-02
 Coeff-Com: -0.145D-01 0.432D-02 0.184D-01 0.445D-01-0.538D-01-0.336D+00
 Coeff-Com: -0.531D-01 0.139D+01
 Coeff:      0.866D-05-0.332D-04-0.473D-04 0.177D-04 0.835D-04 0.711D-03
 Coeff:     -0.739D-03-0.103D-03-0.334D-03 0.117D-02 0.332D-02-0.160D-02
 Coeff:     -0.145D-01 0.432D-02 0.184D-01 0.445D-01-0.538D-01-0.336D+00
 Coeff:     -0.531D-01 0.139D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.87D-08 MaxDP=6.14D-06 DE= 5.09D-11 OVMax= 2.83D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.91D-08    CP:  1.00D+00
 E= -2747.58856720205     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 6.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58856720206     IErMin=20 ErrMin= 6.24D-08
 ErrMax= 6.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 3.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D-05 0.780D-05-0.121D-03-0.354D-03 0.194D-03 0.778D-03
 Coeff-Com:  0.293D-03-0.187D-02-0.197D-02 0.772D-02 0.196D-01-0.135D-01
 Coeff-Com: -0.295D-01-0.469D-02 0.906D-01 0.138D+00-0.261D+00-0.850D+00
 Coeff-Com:  0.110D+00 0.179D+01
 Coeff:      0.978D-05 0.780D-05-0.121D-03-0.354D-03 0.194D-03 0.778D-03
 Coeff:      0.293D-03-0.187D-02-0.197D-02 0.772D-02 0.196D-01-0.135D-01
 Coeff:     -0.295D-01-0.469D-02 0.906D-01 0.138D+00-0.261D+00-0.850D+00
 Coeff:      0.110D+00 0.179D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.54D-08 MaxDP=7.72D-06 DE=-4.18D-11 OVMax= 4.53D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.37D-08    CP:  1.00D+00  2.19D+00
 E= -2747.58856720215     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58856720215     IErMin=20 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05 0.141D-04 0.194D-03-0.339D-03 0.824D-04-0.317D-03
 Coeff-Com:  0.870D-03 0.297D-03-0.300D-02-0.380D-02 0.103D-01 0.371D-02
 Coeff-Com: -0.981D-02-0.439D-01 0.107D-01 0.256D+00 0.186D+00-0.924D+00
 Coeff-Com: -0.314D+00 0.183D+01
 Coeff:      0.349D-05 0.141D-04 0.194D-03-0.339D-03 0.824D-04-0.317D-03
 Coeff:      0.870D-03 0.297D-03-0.300D-02-0.380D-02 0.103D-01 0.371D-02
 Coeff:     -0.981D-02-0.439D-01 0.107D-01 0.256D+00 0.186D+00-0.924D+00
 Coeff:     -0.314D+00 0.183D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.90D-08 MaxDP=1.09D-05 DE=-1.00D-10 OVMax= 4.19D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.14D-08    CP:  1.00D+00  3.00D+00  1.68D+00
 E= -2747.58856720201     Delta-E=        0.000000000141 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58856720215     IErMin=20 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 8.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.125D-03-0.108D-03-0.106D-03-0.202D-03 0.654D-03
 Coeff-Com:  0.440D-03-0.285D-02-0.613D-02 0.695D-02 0.867D-02-0.178D-02
 Coeff-Com: -0.381D-01-0.363D-01 0.148D+00 0.308D+00-0.295D+00-0.639D+00
 Coeff-Com:  0.520D+00 0.103D+01
 Coeff:      0.121D-04 0.125D-03-0.108D-03-0.106D-03-0.202D-03 0.654D-03
 Coeff:      0.440D-03-0.285D-02-0.613D-02 0.695D-02 0.867D-02-0.178D-02
 Coeff:     -0.381D-01-0.363D-01 0.148D+00 0.308D+00-0.295D+00-0.639D+00
 Coeff:      0.520D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=3.02D-06 DE= 1.41D-10 OVMax= 1.62D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  3.00D+00  1.99D+00  1.37D+00
 E= -2747.58856720204     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 7.93D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58856720215     IErMin=20 ErrMin= 7.93D-09
 ErrMax= 7.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-14 BMatP= 2.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-04 0.108D-03-0.516D-04 0.120D-03-0.227D-03-0.704D-04
 Coeff-Com:  0.431D-03-0.164D-03-0.246D-02 0.973D-03 0.401D-02 0.866D-02
 Coeff-Com: -0.157D-01-0.739D-01 0.559D-02 0.339D+00-0.382D-01-0.699D+00
 Coeff-Com:  0.269D+00 0.120D+01
 Coeff:     -0.629D-04 0.108D-03-0.516D-04 0.120D-03-0.227D-03-0.704D-04
 Coeff:      0.431D-03-0.164D-03-0.246D-02 0.973D-03 0.401D-02 0.866D-02
 Coeff:     -0.157D-01-0.739D-01 0.559D-02 0.339D+00-0.382D-01-0.699D+00
 Coeff:      0.269D+00 0.120D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.30D-06 DE=-2.91D-11 OVMax= 9.35D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  1.00D+00  3.00D+00  2.27D+00  1.44D+00  1.76D+00
 E= -2747.58856720203     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.57D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58856720215     IErMin=20 ErrMin= 3.57D-09
 ErrMax= 3.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-14 BMatP= 9.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-04-0.494D-04 0.182D-04-0.900D-04 0.622D-04 0.516D-03
 Coeff-Com:  0.783D-03-0.170D-02-0.910D-03 0.878D-03 0.696D-02 0.422D-02
 Coeff-Com: -0.317D-01-0.548D-01 0.807D-01 0.121D+00-0.147D+00-0.229D+00
 Coeff-Com:  0.461D-01 0.120D+01
 Coeff:      0.477D-04-0.494D-04 0.182D-04-0.900D-04 0.622D-04 0.516D-03
 Coeff:      0.783D-03-0.170D-02-0.910D-03 0.878D-03 0.696D-02 0.422D-02
 Coeff:     -0.317D-01-0.548D-01 0.807D-01 0.121D+00-0.147D+00-0.229D+00
 Coeff:      0.461D-01 0.120D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.96D-09 MaxDP=4.78D-07 DE= 9.09D-13 OVMax= 2.99D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58856720     A.U. after   26 cycles
            NFock= 26  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739157872664D+03 PE=-9.639771126103D+03 EE= 2.586625318141D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:25:30 2021, MaxMem=  4294967296 cpu:      3667.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15856761D+03


 **** Warning!!: The largest beta MO coefficient is  0.15849071D+03

 Leave Link  801 at Thu Jul  1 11:25:30 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:25:30 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:25:30 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:29:52 2021, MaxMem=  4294967296 cpu:      4143.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+01 6.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 6.32D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-03 3.82D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-05 8.25D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-07 4.02D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.57D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.13D-11 2.92D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.69D-13 1.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-15 3.64D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.86D-16 1.77D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:47:28 2021, MaxMem=  4294967296 cpu:     16790.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul  1 11:47:46 2021, MaxMem=  4294967296 cpu:       265.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:47:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:51:15 2021, MaxMem=  4294967296 cpu:      3329.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-4.04621630D-01-4.64193792D+00-3.74426335D+00
 Polarizability= 1.78416237D+02 1.34234257D+00 1.40670365D+02
                 4.94455353D-01 5.72444168D-01 1.47269447D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000578731   -0.000230783   -0.000160288
      2        6          -0.000056219    0.000198476    0.001122161
      3        6          -0.000254299   -0.000156250   -0.000042608
      4        1           0.000106436    0.000044273    0.000009275
      5        1           0.000170785   -0.000120583   -0.000098749
      6        1           0.000044518   -0.000204425   -0.000514643
      7        7           0.000169638    0.000167196    0.000262910
      8        1          -0.000016180   -0.000052482   -0.000391929
      9        1           0.000296976   -0.000199842    0.000155071
     10        1           0.000137233   -0.000056687    0.000021106
     11        8           0.000016895   -0.000211946   -0.000039309
     12        1          -0.000055290    0.000702255   -0.000092723
     13        8           0.000471454   -0.000215718   -0.000376894
     14       29          -0.000462990   -0.000395646    0.000650376
     15       17          -0.000170488   -0.000041626   -0.000218139
     16        6          -0.000066025   -0.000196224   -0.000063271
     17        6           0.000302299   -0.000096131    0.000219725
     18        6           0.000056442    0.000208047    0.000048503
     19        1          -0.000189728   -0.000309263   -0.000289827
     20        1          -0.000507469    0.000117375   -0.000412451
     21        1          -0.000048372    0.000026394   -0.000002765
     22        7           0.000548548    0.000381848    0.000078883
     23        1          -0.000079038   -0.000276268    0.000073947
     24        1           0.000022422    0.000050375    0.000063442
     25        1          -0.000119605    0.000390999    0.000033889
     26        8          -0.000111073    0.000129882    0.000128279
     27        1          -0.000020155    0.000000482   -0.000068975
     28        8           0.000392016    0.000346273   -0.000094996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001122161 RMS     0.000276638
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 11:51:15 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000763177 RMS     0.000290065
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29006D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.79407.
 Iteration  1 RMS(Cart)=  0.09581427 RMS(Int)=  0.00271130
 Iteration  2 RMS(Cart)=  0.00498897 RMS(Int)=  0.00012341
 Iteration  3 RMS(Cart)=  0.00000621 RMS(Int)=  0.00012335
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012335
 ITry= 1 IFail=0 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86464   0.00004   0.00091   0.00000   0.00121   2.86585
    R2        2.45846  -0.00010   0.00110   0.00000   0.00110   2.45956
    R3        2.30587   0.00039  -0.00009   0.00000   0.00006   2.30593
    R4        2.88002  -0.00042   0.00180   0.00000   0.00180   2.88182
    R5        2.78027   0.00038   0.00154   0.00000   0.00164   2.78191
    R6        2.05608   0.00021  -0.00001   0.00000  -0.00001   2.05607
    R7        2.04880   0.00005   0.00020   0.00000   0.00020   2.04900
    R8        2.05177   0.00002   0.00001   0.00000   0.00001   2.05178
    R9        2.05157   0.00024  -0.00063   0.00000  -0.00063   2.05094
   R10        1.90741  -0.00010  -0.00015   0.00000  -0.00015   1.90726
   R11        1.91222   0.00001  -0.00017   0.00000  -0.00017   1.91205
   R12        3.89450  -0.00025  -0.00525   0.00000  -0.00546   3.88904
   R13        1.81293   0.00034   0.00025   0.00000   0.00025   1.81318
   R14        3.76546   0.00013   0.01231   0.00000   0.01214   3.77759
   R15        4.65238  -0.00013  -0.02531   0.00000  -0.02531   4.62708
   R16        3.85418   0.00046   0.01566   0.00000   0.01589   3.87008
   R17        3.83619   0.00006   0.00164   0.00000   0.00174   3.83794
   R18        2.84847  -0.00026  -0.00259   0.00000  -0.00287   2.84560
   R19        2.45571  -0.00017  -0.00047   0.00000  -0.00047   2.45524
   R20        2.30941  -0.00057  -0.00116   0.00000  -0.00136   2.30805
   R21        2.88359   0.00018   0.00137   0.00000   0.00137   2.88496
   R22        2.78320   0.00006  -0.00173   0.00000  -0.00176   2.78144
   R23        2.05162   0.00005  -0.00026   0.00000  -0.00026   2.05136
   R24        2.05114  -0.00047  -0.00086   0.00000  -0.00086   2.05027
   R25        2.05157   0.00064   0.00039   0.00000   0.00039   2.05196
   R26        2.04760  -0.00002   0.00008   0.00000   0.00008   2.04768
   R27        1.91096   0.00003   0.00020   0.00000   0.00020   1.91116
   R28        1.90687   0.00040   0.00024   0.00000   0.00024   1.90712
   R29        1.82127   0.00006   0.00020   0.00000   0.00020   1.82147
    A1        2.10000  -0.00076  -0.00598   0.00000  -0.00613   2.09387
    A2        2.11774   0.00008   0.00551   0.00000   0.00582   2.12356
    A3        2.06480   0.00067   0.00062   0.00000   0.00047   2.06527
    A4        1.99905  -0.00076  -0.01089   0.00000  -0.01097   1.98808
    A5        1.87444   0.00030   0.00449   0.00000   0.00474   1.87918
    A6        1.82999  -0.00009   0.00449   0.00000   0.00444   1.83443
    A7        1.96712   0.00069  -0.00336   0.00000  -0.00350   1.96363
    A8        1.90565   0.00009   0.00232   0.00000   0.00237   1.90802
    A9        1.87931  -0.00027   0.00424   0.00000   0.00423   1.88354
   A10        1.89688   0.00002   0.00085   0.00000   0.00085   1.89773
   A11        1.94473  -0.00019  -0.00426   0.00000  -0.00425   1.94048
   A12        1.96005  -0.00059   0.00040   0.00000   0.00040   1.96045
   A13        1.89757   0.00016   0.00159   0.00000   0.00159   1.89916
   A14        1.86153   0.00034   0.00532   0.00000   0.00532   1.86685
   A15        1.90034   0.00030  -0.00343   0.00000  -0.00342   1.89692
   A16        1.91251   0.00011   0.00079   0.00000   0.00087   1.91338
   A17        1.92097   0.00040   0.00039   0.00000   0.00039   1.92136
   A18        1.94943  -0.00040   0.00418   0.00000   0.00404   1.95348
   A19        1.85662  -0.00008  -0.00004   0.00000  -0.00006   1.85656
   A20        1.99475   0.00007   0.00179   0.00000   0.00185   1.99661
   A21        1.82469  -0.00008  -0.00777   0.00000  -0.00774   1.81695
   A22        1.99185  -0.00064  -0.00194   0.00000  -0.00194   1.98991
   A23        2.03307  -0.00043  -0.00423   0.00000  -0.00436   2.02871
   A24        1.41325   0.00046   0.00138   0.00000   0.00176   1.41501
   A25        1.72455  -0.00014  -0.00661   0.00000  -0.00657   1.71798
   A26        1.78353  -0.00025   0.00170   0.00000   0.00204   1.78557
   A27        2.76155   0.00000   0.01640   0.00000   0.01643   2.77798
   A28        1.71441   0.00000   0.02798   0.00000   0.02788   1.74229
   A29        2.92299  -0.00070  -0.06632   0.00000  -0.06630   2.85669
   A30        1.59698  -0.00049  -0.01542   0.00000  -0.01608   1.58091
   A31        1.62812   0.00064   0.03865   0.00000   0.03852   1.66663
   A32        1.78883   0.00013  -0.01204   0.00000  -0.01210   1.77673
   A33        1.41647   0.00006  -0.00698   0.00000  -0.00728   1.40919
   A34        2.00028   0.00003   0.00239   0.00000   0.00240   2.00268
   A35        2.14029  -0.00008  -0.00421   0.00000  -0.00421   2.13608
   A36        2.14254   0.00005   0.00169   0.00000   0.00170   2.14424
   A37        1.93051  -0.00067  -0.01036   0.00000  -0.01032   1.92019
   A38        1.87595   0.00044  -0.00373   0.00000  -0.00368   1.87227
   A39        1.87548  -0.00002   0.00745   0.00000   0.00739   1.88287
   A40        1.94973  -0.00001  -0.00342   0.00000  -0.00346   1.94627
   A41        1.90196   0.00053   0.00514   0.00000   0.00515   1.90710
   A42        1.92883  -0.00027   0.00503   0.00000   0.00506   1.93389
   A43        1.90517  -0.00001   0.00185   0.00000   0.00185   1.90701
   A44        1.93836  -0.00005  -0.00088   0.00000  -0.00088   1.93748
   A45        1.92569   0.00001  -0.00039   0.00000  -0.00039   1.92530
   A46        1.90125   0.00006  -0.00056   0.00000  -0.00056   1.90069
   A47        1.89107   0.00004  -0.00014   0.00000  -0.00014   1.89093
   A48        1.90154  -0.00004   0.00013   0.00000   0.00013   1.90167
   A49        1.95894  -0.00053  -0.01023   0.00000  -0.00972   1.94922
   A50        1.79208   0.00037   0.00997   0.00000   0.00988   1.80196
   A51        2.00097  -0.00005   0.00565   0.00000   0.00545   2.00642
   A52        1.92767   0.00002   0.00010   0.00000   0.00001   1.92768
   A53        1.91991   0.00031  -0.00144   0.00000  -0.00166   1.91825
   A54        1.85698  -0.00010  -0.00310   0.00000  -0.00300   1.85398
   A55        1.93939  -0.00001   0.00038   0.00000   0.00038   1.93977
   A56        1.99739   0.00010   0.00201   0.00000   0.00246   1.99985
    D1        0.73599  -0.00017   0.08098   0.00000   0.08099   0.81698
    D2        2.93504   0.00042   0.07235   0.00000   0.07230   3.00734
    D3       -1.35240   0.00020   0.08126   0.00000   0.08128  -1.27111
    D4       -2.44490  -0.00045   0.08628   0.00000   0.08623  -2.35866
    D5       -0.24585   0.00014   0.07764   0.00000   0.07754  -0.16830
    D6        1.74990  -0.00008   0.08655   0.00000   0.08653   1.83643
    D7       -0.07080   0.00029   0.03827   0.00000   0.03825  -0.03255
    D8        3.10891   0.00058   0.03304   0.00000   0.03306  -3.14122
    D9        0.09425  -0.00027  -0.06989   0.00000  -0.06983   0.02442
   D10       -3.08587  -0.00058  -0.06482   0.00000  -0.06482   3.13250
   D11        3.10234   0.00033   0.02556   0.00000   0.02563   3.12797
   D12        1.01177   0.00024   0.02567   0.00000   0.02574   1.03750
   D13       -1.12554   0.00041   0.03293   0.00000   0.03301  -1.09254
   D14        0.95237  -0.00003   0.03078   0.00000   0.03071   0.98308
   D15       -1.13820  -0.00013   0.03088   0.00000   0.03081  -1.10739
   D16        3.00767   0.00005   0.03815   0.00000   0.03808   3.04576
   D17       -1.13525  -0.00019   0.02602   0.00000   0.02601  -1.10924
   D18        3.05736  -0.00029   0.02612   0.00000   0.02612   3.08348
   D19        0.92005  -0.00011   0.03339   0.00000   0.03339   0.95344
   D20        2.49296  -0.00014  -0.03933   0.00000  -0.03931   2.45365
   D21       -1.75437   0.00006  -0.03868   0.00000  -0.03865  -1.79301
   D22        0.26435  -0.00002  -0.04551   0.00000  -0.04552   0.21882
   D23       -1.57232  -0.00041  -0.05237   0.00000  -0.05238  -1.62470
   D24        0.46354  -0.00021  -0.05172   0.00000  -0.05171   0.41183
   D25        2.48225  -0.00029  -0.05855   0.00000  -0.05859   2.42366
   D26        0.53048  -0.00005  -0.04870   0.00000  -0.04873   0.48175
   D27        2.56634   0.00015  -0.04806   0.00000  -0.04807   2.51827
   D28       -1.69814   0.00006  -0.05489   0.00000  -0.05494  -1.75308
   D29       -0.18930  -0.00005   0.01427   0.00000   0.01429  -0.17501
   D30       -1.88243  -0.00014  -0.01538   0.00000  -0.01531  -1.89774
   D31        2.73704  -0.00072  -0.05425   0.00000  -0.05413   2.68292
   D32        1.04919  -0.00024  -0.04743   0.00000  -0.04748   1.00171
   D33       -2.37298   0.00007   0.00823   0.00000   0.00822  -2.36476
   D34        2.21708  -0.00002  -0.02143   0.00000  -0.02139   2.19569
   D35        0.55337  -0.00060  -0.06030   0.00000  -0.06020   0.49317
   D36       -1.13449  -0.00012  -0.05348   0.00000  -0.05355  -1.18804
   D37        1.88749   0.00017   0.01223   0.00000   0.01220   1.89969
   D38        0.19437   0.00008  -0.01743   0.00000  -0.01740   0.17696
   D39       -1.46935  -0.00050  -0.05630   0.00000  -0.05621  -1.52556
   D40        3.12598  -0.00002  -0.04948   0.00000  -0.04957   3.07641
   D41        0.05718   0.00021   0.02969   0.00000   0.02968   0.08686
   D42        1.76209   0.00012   0.01926   0.00000   0.01934   1.78143
   D43       -1.78767   0.00006   0.07007   0.00000   0.07031  -1.71736
   D44       -2.72600   0.00018   0.00589   0.00000   0.00588  -2.72012
   D45       -2.55110  -0.00009   0.04251   0.00000   0.04264  -2.50847
   D46        1.66195  -0.00007   0.04151   0.00000   0.04154   1.70349
   D47       -0.34403  -0.00015   0.03637   0.00000   0.03647  -0.30756
   D48       -0.74604   0.00001  -0.01074   0.00000  -0.01083  -0.75687
   D49       -2.81617   0.00003  -0.01175   0.00000  -0.01193  -2.82810
   D50        1.46104  -0.00006  -0.01688   0.00000  -0.01700   1.44404
   D51        1.99113  -0.00006   0.04006   0.00000   0.04017   2.03130
   D52       -0.07900  -0.00004   0.03905   0.00000   0.03907  -0.03993
   D53       -2.08498  -0.00013   0.03392   0.00000   0.03400  -2.05098
   D54        0.20840  -0.00010   0.05829   0.00000   0.05843   0.26684
   D55       -1.86173  -0.00009   0.05729   0.00000   0.05733  -1.80439
   D56        2.41548  -0.00017   0.05215   0.00000   0.05226   2.46774
   D57        1.65901  -0.00040  -0.04046   0.00000  -0.04026   1.61875
   D58        2.86420  -0.00041  -0.09714   0.00000  -0.09679   2.76741
   D59       -1.69515  -0.00051  -0.07251   0.00000  -0.07244  -1.76759
   D60       -0.09944   0.00014  -0.03221   0.00000  -0.03232  -0.13176
   D61        1.20274   0.00015   0.05643   0.00000   0.05645   1.25919
   D62       -2.94770   0.00001   0.04375   0.00000   0.04372  -2.90398
   D63       -0.87145  -0.00009   0.05166   0.00000   0.05166  -0.81979
   D64       -1.92688   0.00041   0.06430   0.00000   0.06423  -1.86265
   D65        0.20585   0.00027   0.05161   0.00000   0.05151   0.25736
   D66        2.28210   0.00017   0.05953   0.00000   0.05945   2.34155
   D67       -3.12444   0.00015   0.01152   0.00000   0.01148  -3.11296
   D68        0.00517  -0.00011   0.00356   0.00000   0.00360   0.00877
   D69       -0.03646  -0.00024  -0.00247   0.00000  -0.00236  -0.03882
   D70        3.11807   0.00004   0.00603   0.00000   0.00606   3.12413
   D71       -3.07578   0.00002  -0.01305   0.00000  -0.01303  -3.08881
   D72        1.11087  -0.00002  -0.01300   0.00000  -0.01298   1.09788
   D73       -0.99956   0.00006  -0.01232   0.00000  -0.01230  -1.01186
   D74        1.11851  -0.00007   0.00065   0.00000   0.00065   1.11915
   D75       -0.97803  -0.00011   0.00071   0.00000   0.00070  -0.97733
   D76       -3.08846  -0.00002   0.00139   0.00000   0.00138  -3.08707
   D77       -1.01771  -0.00008  -0.00699   0.00000  -0.00700  -1.02471
   D78       -3.11425  -0.00012  -0.00694   0.00000  -0.00695  -3.12120
   D79        1.05851  -0.00004  -0.00626   0.00000  -0.00627   1.05224
   D80       -0.26398  -0.00004  -0.07132   0.00000  -0.07144  -0.33542
   D81        1.72436   0.00011  -0.06504   0.00000  -0.06502   1.65934
   D82       -2.51415   0.00018  -0.06963   0.00000  -0.06969  -2.58384
   D83        1.85678  -0.00060  -0.08856   0.00000  -0.08864   1.76814
   D84       -2.43806  -0.00045  -0.08228   0.00000  -0.08223  -2.52029
   D85       -0.39340  -0.00037  -0.08687   0.00000  -0.08689  -0.48029
   D86       -2.30566  -0.00013  -0.08083   0.00000  -0.08092  -2.38658
   D87       -0.31732   0.00003  -0.07455   0.00000  -0.07451  -0.39182
   D88        1.72735   0.00010  -0.07914   0.00000  -0.07917   1.64818
         Item               Value     Threshold  Converged?
 Maximum Force            0.000763     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.436794     0.001800     NO 
 RMS     Displacement     0.096790     0.001200     NO 
 Predicted change in Energy=-5.294008D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:51:19 2021, MaxMem=  4294967296 cpu:        56.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.644307   -0.364568   -1.138731
      2          6           0       -2.846040    0.775218   -0.158891
      3          6           0       -4.107451    0.645988    0.688309
      4          1           0       -4.161140    1.492121    1.364218
      5          1           0       -4.095395   -0.268897    1.272860
      6          1           0       -5.011125    0.662833    0.087486
      7          7           0       -1.626593    0.882643    0.658764
      8          1           0       -2.916030    1.669467   -0.774697
      9          1           0       -1.407491    1.855451    0.814595
     10          1           0       -1.783469    0.475808    1.571806
     11          8           0       -3.635221   -0.767758   -1.880043
     12          1           0       -4.459090   -0.303905   -1.716616
     13          8           0       -1.557993   -0.901588   -1.282008
     14         29           0       -0.077045   -0.223008   -0.123391
     15         17           0       -0.017102   -1.999026    1.561106
     16          6           0        2.388158   -0.327740   -1.385199
     17          6           0        2.662131    0.780295   -0.403003
     18          6           0        2.746529    2.117808   -1.134181
     19          1           0        2.996899    2.898840   -0.423943
     20          1           0        1.800622    2.362990   -1.607693
     21          1           0        3.520981    2.084368   -1.891325
     22          7           0        1.568364    0.771642    0.581893
     23          1           0        3.613975    0.573237    0.076060
     24          1           0        1.831640    0.234820    1.397565
     25          1           0        1.391451    1.710444    0.907226
     26          8           0        3.390867   -0.634854   -2.152221
     27          1           0        3.151528   -1.329920   -2.775655
     28          8           0        1.300100   -0.876778   -1.465333
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516540   0.000000
     3  C    2.549526   1.524993   0.000000
     4  H    3.465953   2.136188   1.084287   0.000000
     5  H    2.816128   2.168174   1.085754   1.764612   0.000000
     6  H    2.856744   2.181955   1.085311   1.743628   1.764029
     7  N    2.412937   1.472125   2.492295   2.700566   2.792515
     8  H    2.084143   1.088024   2.146480   2.481271   3.056247
     9  H    3.205259   2.045484   2.961171   2.831374   3.456544
    10  H    2.965516   2.052806   2.492071   2.594090   2.447234
    11  O    1.301544   2.442529   2.969530   3.988593   3.225123
    12  H    1.905536   2.488563   2.609523   3.578550   3.011722
    13  O    1.220245   2.394188   3.574475   4.416869   3.655962
    14  Cu   2.764378   2.943645   4.202163   4.672738   4.254263
    15  Cl   4.106431   4.319457   4.948618   5.422170   4.439471
    16  C    5.038631   5.487911   6.887707   7.332427   7.007510
    17  C    5.478165   5.513579   6.858296   7.084263   7.040843
    18  C    5.934924   5.833572   7.243256   7.372202   7.635583
    19  H    6.556215   6.222536   7.535531   7.510919   7.950744
    20  H    5.236114   5.119717   6.566965   6.718129   7.070178
    21  H    6.676411   6.727121   8.180246   8.364466   8.576661
    22  N    4.690215   4.476130   5.678203   5.827379   5.799856
    23  H    6.443702   6.467441   7.746002   7.934489   7.847031
    24  H    5.179398   4.959362   5.995406   6.123343   5.949708
    25  H    4.977847   4.468510   5.605257   5.575641   5.844395
    26  O    6.125647   6.697811   8.119971   8.597801   8.240705
    27  H    6.099437   6.873855   8.282272   8.864399   8.368640
    28  O    3.990912   4.650415   6.016526   6.591144   6.081002
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439438   0.000000
     8  H    2.479132   2.082439   0.000000
     9  H    3.864869   1.009279   2.199121   0.000000
    10  H    3.557520   1.011815   2.865936   1.618068   0.000000
    11  O    2.794794   3.633724   2.771118   4.370936   4.109830
    12  H    2.119932   3.882443   2.676274   4.514655   4.310524
    13  O    4.030763   2.637192   2.951602   3.466938   3.176840
    14  Cu   5.017403   2.057992   3.473542   2.640056   2.504779
    15  Cl   5.847847   3.421797   5.226624   4.165027   3.040555
    16  C    7.609167   4.664873   5.700523   4.900241   5.176103
    17  C    7.689814   4.419386   5.660800   4.381817   4.874007
    18  C    7.986903   4.885128   5.691644   4.595915   5.526247
    19  H    8.330050   5.158874   6.049555   4.692684   5.718918
    20  H    7.222469   4.367385   4.839593   4.051797   5.149405
    21  H    8.873178   5.868954   6.546306   5.627099   6.535896
    22  N    6.598936   3.197809   4.770348   3.175611   3.507454
    23  H    8.625573   5.281934   6.675813   5.234943   5.601710
    24  H    6.980182   3.595118   5.414546   3.668551   3.627320
    25  H    6.539300   3.139359   4.624385   2.804225   3.470751
    26  O    8.791687   5.948054   6.854518   6.166673   6.471144
    27  H    8.876798   6.286582   7.058004   6.619754   6.820210
    28  O    6.679312   4.021552   4.973540   4.471487   4.534545
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959493   0.000000
    13  O    2.165740   2.993738   0.000000
    14  Cu   4.005395   4.663392   1.999017   0.000000
    15  Cl   5.142792   5.774786   3.414969   2.448543   0.000000
    16  C    6.059668   6.855304   3.988992   2.771345   4.154417
    17  C    6.650921   7.322079   4.627183   2.930509   4.331355
    18  C    7.043403   7.623966   5.259991   3.804430   5.643629
    19  H    7.716812   8.217076   5.993877   4.391515   6.083889
    20  H    6.278865   6.805011   4.695085   3.523658   5.689691
    21  H    7.703634   8.331621   5.923105   4.625513   6.411818
    22  N    5.958874   6.539889   4.005987   2.047957   3.339036
    23  H    7.627283   8.316095   5.546955   3.781193   4.691121
    24  H    6.452476   7.040002   4.467790   2.483142   2.904248
    25  H    6.259216   6.720935   4.507180   2.637592   4.021411
    26  O    7.032614   7.868996   5.031862   4.038835   5.221496
    27  H    6.868632   7.752146   4.959238   4.322435   5.412523
    28  O    4.953914   5.793064   2.864074   2.030949   3.486229
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505826   0.000000
    18  C    2.484380   1.526658   0.000000
    19  H    3.421315   2.144933   1.084958   0.000000
    20  H    2.763101   2.167578   1.085849   1.766204   0.000000
    21  H    2.712511   2.157158   1.083587   1.758191   1.765705
    22  N    2.397947   1.471876   2.478940   2.752706   2.716729
    23  H    2.109423   1.085533   2.145425   2.457482   3.053930
    24  H    2.893089   2.056527   3.285179   3.431140   3.682613
    25  H    3.225342   2.048537   2.483853   2.400367   2.630219
    26  O    1.299257   2.365051   3.004783   3.953371   3.436925
    27  H    1.876291   3.212786   3.839959   4.841164   4.102032
    28  O    1.221366   2.393651   3.342060   4.268362   3.281293
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413615   0.000000
    23  H    2.482493   2.116543   0.000000
    24  H    4.134186   1.011342   2.244464   0.000000
    25  H    3.536468   1.009203   2.631291   1.616065   0.000000
    26  O    2.734806   3.574230   2.544504   3.973475   4.342615
    27  H    3.546251   4.265688   3.459500   4.648256   5.089725
    28  O    3.725878   2.642042   3.135674   3.116789   3.511567
                   26         27         28
    26  O    0.000000
    27  H    0.963883   0.000000
    28  O    2.213967   2.313021   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 8.43D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.356168   -0.874403    0.748958
      2          6           0       -2.626170   -0.771153   -0.739777
      3          6           0       -3.995561   -0.193234   -1.080928
      4          1           0       -4.094002   -0.144435   -2.159634
      5          1           0       -4.112236    0.806231   -0.673108
      6          1           0       -4.807574   -0.814388   -0.716645
      7          7           0       -1.524278   -0.002416   -1.341464
      8          1           0       -2.563713   -1.792078   -1.110733
      9          1           0       -1.275730   -0.406633   -2.232238
     10          1           0       -1.824856    0.944751   -1.531978
     11          8           0       -3.258327   -1.378906    1.539907
     12          1           0       -4.070306   -1.631248    1.095339
     13          8           0       -1.291230   -0.526546    1.232591
     14         29           0        0.054352    0.224461   -0.040778
     15         17           0       -0.210220    2.612317    0.431984
     16          6           0        2.657998   -0.382028    0.689669
     17          6           0        2.856594   -0.191281   -0.790766
     18          6           0        3.111441   -1.538684   -1.461768
     19          1           0        3.305652   -1.381717   -2.517598
     20          1           0        2.252853   -2.194934   -1.355803
     21          1           0        3.978066   -2.019262   -1.023399
     22          7           0        1.641017    0.451696   -1.315526
     23          1           0        3.722377    0.448307   -0.931229
     24          1           0        1.762207    1.454847   -1.358114
     25          1           0        1.473031    0.147480   -2.263009
     26          8           0        3.736925   -0.680542    1.349119
     27          1           0        3.546574   -0.815623    2.284314
     28          8           0        1.562534   -0.284045    1.220793
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7996998      0.3169039      0.3012196
 Leave Link  202 at Thu Jul  1 11:51:19 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0379990099 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2209
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.67D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    298.246 Ang**2
 GePol: Cavity volume                                =    305.774 Ang**3
 Leave Link  301 at Thu Jul  1 11:51:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:51:20 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:51:21 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002771    0.001452   -0.000083 Ang=   0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999547   -0.029687   -0.005039    0.000262 Ang=  -3.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.06D-01
 Max alpha theta=  4.201 degrees.
 Max  beta theta=  4.164 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 11:51:23 2021, MaxMem=  4294967296 cpu:        24.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14639043.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    152.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   2205    641.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    144.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.41D-11 for   2167   1951.
 E= -2747.58895907805    
 DIIS: error= 4.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58895907805     IErMin= 1 ErrMin= 4.35D-04
 ErrMax= 4.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.867 Goal=   None    Shift=    0.000
 Gap=   233.627 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=4.96D-02              OVMax= 7.10D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  1.00D+00
 E= -2747.58896809787     Delta-E=       -0.000009019820 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58896809787     IErMin= 2 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.77D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-01 0.923D+00
 Coeff:      0.774D-01 0.923D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=3.24D-03 DE=-9.02D-06 OVMax= 4.58D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  1.00D+00  1.01D+00
 E= -2747.58896828118     Delta-E=       -0.000000183313 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58896828118     IErMin= 3 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 9.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-02 0.493D+00 0.512D+00
 Coeff:     -0.506D-02 0.493D+00 0.512D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=1.83D-03 DE=-1.83D-07 OVMax= 2.34D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  1.00D+00  1.04D+00  6.31D-01
 E= -2747.58896984287     Delta-E=       -0.000001561684 Rises=F Damp=F
 DIIS: error= 3.13D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58896984287     IErMin= 4 ErrMin= 3.13D-06
 ErrMax= 3.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 8.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-02 0.152D+00 0.176D+00 0.674D+00
 Coeff:     -0.283D-02 0.152D+00 0.176D+00 0.674D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=1.58D-04 DE=-1.56D-06 OVMax= 2.39D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.04D+00  6.59D-01  1.01D+00
 E= -2747.58896985361     Delta-E=       -0.000000010739 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58896985361     IErMin= 5 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-03-0.177D-01-0.784D-02 0.291D+00 0.735D+00
 Coeff:     -0.334D-03-0.177D-01-0.784D-02 0.291D+00 0.735D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.57D-04 DE=-1.07D-08 OVMax= 2.05D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  1.00D+00  1.04D+00  6.70D-01  1.09D+00  9.17D-01
 E= -2747.58896985702     Delta-E=       -0.000000003414 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58896985702     IErMin= 6 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.226D-01-0.195D-01 0.668D-01 0.340D+00 0.636D+00
 Coeff:      0.110D-03-0.226D-01-0.195D-01 0.668D-01 0.340D+00 0.636D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=3.49D-05 DE=-3.41D-09 OVMax= 1.57D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  1.00D+00  1.04D+00  6.73D-01  1.11D+00  9.95D-01
                    CP:  1.12D+00
 E= -2747.58896985813     Delta-E=       -0.000000001107 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58896985813     IErMin= 7 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 2.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-04 0.329D-02 0.234D-02-0.449D-01-0.113D+00-0.384D-01
 Coeff-Com:  0.119D+01
 Coeff:      0.415D-04 0.329D-02 0.234D-02-0.449D-01-0.113D+00-0.384D-01
 Coeff:      0.119D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.79D-07 MaxDP=5.84D-05 DE=-1.11D-09 OVMax= 2.66D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.00D+00  1.04D+00  6.71D-01  1.12D+00  1.02D+00
                    CP:  1.53D+00  2.27D+00
 E= -2747.58896985973     Delta-E=       -0.000000001605 Rises=F Damp=F
 DIIS: error= 9.24D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58896985973     IErMin= 8 ErrMin= 9.24D-07
 ErrMax= 9.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 6.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.894D-04 0.165D-01 0.143D-01-0.411D-01-0.233D+00-0.462D+00
 Coeff-Com: -0.319D+00 0.202D+01
 Coeff:     -0.894D-04 0.165D-01 0.143D-01-0.411D-01-0.233D+00-0.462D+00
 Coeff:     -0.319D+00 0.202D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.74D-07 MaxDP=1.25D-04 DE=-1.61D-09 OVMax= 5.79D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.43D-07    CP:  1.00D+00  1.04D+00  6.65D-01  1.12D+00  1.11D+00
                    CP:  2.54D+00  3.00D+00  2.45D+00
 E= -2747.58896986250     Delta-E=       -0.000000002765 Rises=F Damp=F
 DIIS: error= 7.18D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58896986250     IErMin= 9 ErrMin= 7.18D-07
 ErrMax= 7.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 5.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.560D-02 0.517D-02 0.370D-01 0.575D-02-0.191D+00
 Coeff-Com: -0.169D+01 0.123D+01 0.160D+01
 Coeff:     -0.109D-03 0.560D-02 0.517D-02 0.370D-01 0.575D-02-0.191D+00
 Coeff:     -0.169D+01 0.123D+01 0.160D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.99D-04 DE=-2.76D-09 OVMax= 9.16D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.50D-07    CP:  1.00D+00  1.05D+00  6.56D-01  1.14D+00  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58896986523     Delta-E=       -0.000000002737 Rises=F Damp=F
 DIIS: error= 4.20D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58896986523     IErMin=10 ErrMin= 4.20D-07
 ErrMax= 4.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 3.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-06-0.782D-02-0.711D-02 0.464D-01 0.149D+00 0.232D+00
 Coeff-Com: -0.770D+00-0.683D+00 0.922D+00 0.112D+01
 Coeff:      0.404D-06-0.782D-02-0.711D-02 0.464D-01 0.149D+00 0.232D+00
 Coeff:     -0.770D+00-0.683D+00 0.922D+00 0.112D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.56D-04 DE=-2.74D-09 OVMax= 7.24D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.00D-07    CP:  1.00D+00  1.05D+00  6.49D-01  1.14D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2747.58896986611     Delta-E=       -0.000000000880 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58896986611     IErMin=11 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.520D-02-0.484D-02 0.174D-01 0.728D-01 0.156D+00
 Coeff-Com: -0.802D-01-0.545D+00 0.119D+00 0.605D+00 0.665D+00
 Coeff:      0.207D-04-0.520D-02-0.484D-02 0.174D-01 0.728D-01 0.156D+00
 Coeff:     -0.802D-01-0.545D+00 0.119D+00 0.605D+00 0.665D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=3.21D-05 DE=-8.80D-10 OVMax= 1.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.49D-08    CP:  1.00D+00  1.05D+00  6.47D-01  1.15D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.18D+00
 E= -2747.58896986612     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58896986612     IErMin=12 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 3.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-05 0.152D-03 0.912D-04-0.437D-02-0.115D-01 0.134D-02
 Coeff-Com:  0.138D+00-0.164D-01-0.164D+00-0.476D-01 0.158D+00 0.947D+00
 Coeff:      0.574D-05 0.152D-03 0.912D-04-0.437D-02-0.115D-01 0.134D-02
 Coeff:      0.138D+00-0.164D-01-0.164D+00-0.476D-01 0.158D+00 0.947D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.61D-08 MaxDP=9.23D-06 DE=-4.55D-12 OVMax= 3.72D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.04D-08    CP:  1.00D+00  1.05D+00  6.47D-01  1.15D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.23D+00  1.05D+00
 E= -2747.58896986604     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 8.17D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58896986612     IErMin=13 ErrMin= 8.17D-08
 ErrMax= 8.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-12 BMatP= 8.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-05 0.186D-02 0.172D-02-0.759D-02-0.304D-01-0.537D-01
 Coeff-Com:  0.801D-01 0.181D+00-0.105D+00-0.223D+00-0.145D+00 0.403D+00
 Coeff-Com:  0.897D+00
 Coeff:     -0.451D-05 0.186D-02 0.172D-02-0.759D-02-0.304D-01-0.537D-01
 Coeff:      0.801D-01 0.181D+00-0.105D+00-0.223D+00-0.145D+00 0.403D+00
 Coeff:      0.897D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-08 MaxDP=6.99D-06 DE= 8.19D-11 OVMax= 2.16D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.05D+00  6.48D-01  1.15D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.26D+00  1.26D+00  1.69D+00
 E= -2747.58896986614     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58896986614     IErMin=14 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 5.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-05 0.760D-04 0.134D-03 0.250D-02 0.634D-02-0.656D-02
 Coeff-Com: -0.878D-01 0.252D-01 0.114D+00 0.351D-02-0.144D+00-0.683D+00
 Coeff-Com:  0.122D+00 0.165D+01
 Coeff:     -0.500D-05 0.760D-04 0.134D-03 0.250D-02 0.634D-02-0.656D-02
 Coeff:     -0.878D-01 0.252D-01 0.114D+00 0.351D-02-0.144D+00-0.683D+00
 Coeff:      0.122D+00 0.165D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.55D-08 MaxDP=6.88D-06 DE=-1.07D-10 OVMax= 4.55D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.05D+00  6.48D-01  1.15D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.30D+00  1.48D+00  2.90D+00  1.96D+00
 E= -2747.58896986617     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58896986617     IErMin=15 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 3.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05-0.211D-02-0.192D-02 0.991D-02 0.384D-01 0.550D-01
 Coeff-Com: -0.145D+00-0.187D+00 0.180D+00 0.272D+00 0.778D-01-0.810D+00
 Coeff-Com: -0.103D+01 0.925D+00 0.162D+01
 Coeff:      0.254D-05-0.211D-02-0.192D-02 0.991D-02 0.384D-01 0.550D-01
 Coeff:     -0.145D+00-0.187D+00 0.180D+00 0.272D+00 0.778D-01-0.810D+00
 Coeff:     -0.103D+01 0.925D+00 0.162D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.05D-05 DE=-2.55D-11 OVMax= 7.37D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.92D-08    CP:  1.00D+00  1.05D+00  6.50D-01  1.15D+00  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.34D+00  1.99D+00  3.00D+00  3.00D+00  2.60D+00
 E= -2747.58896986612     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58896986617     IErMin=16 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-05-0.836D-03-0.798D-03 0.249D-02 0.118D-01 0.244D-01
 Coeff-Com: -0.112D-01-0.822D-01 0.878D-02 0.104D+00 0.930D-01 0.319D-01
 Coeff-Com: -0.458D+00-0.442D+00 0.605D+00 0.111D+01
 Coeff:      0.337D-05-0.836D-03-0.798D-03 0.249D-02 0.118D-01 0.244D-01
 Coeff:     -0.112D-01-0.822D-01 0.878D-02 0.104D+00 0.930D-01 0.319D-01
 Coeff:     -0.458D+00-0.442D+00 0.605D+00 0.111D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.98D-08 MaxDP=5.66D-06 DE= 5.00D-11 OVMax= 4.29D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.05D+00  6.50D-01  1.15D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.37D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.58896986621     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 5.30D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58896986621     IErMin=17 ErrMin= 5.30D-09
 ErrMax= 5.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-14 BMatP= 6.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-06 0.568D-03 0.507D-03-0.258D-02-0.102D-01-0.144D-01
 Coeff-Com:  0.367D-01 0.494D-01-0.438D-01-0.750D-01-0.189D-01 0.192D+00
 Coeff-Com:  0.302D+00-0.236D+00-0.421D+00-0.632D-01 0.130D+01
 Coeff:     -0.803D-06 0.568D-03 0.507D-03-0.258D-02-0.102D-01-0.144D-01
 Coeff:      0.367D-01 0.494D-01-0.438D-01-0.750D-01-0.189D-01 0.192D+00
 Coeff:      0.302D+00-0.236D+00-0.421D+00-0.632D-01 0.130D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=1.62D-06 DE=-9.46D-11 OVMax= 1.25D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.54D-09    CP:  1.00D+00  1.05D+00  6.50D-01  1.15D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.38D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.42D+00
 E= -2747.58896986614     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.24D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58896986621     IErMin=18 ErrMin= 1.24D-09
 ErrMax= 1.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-15 BMatP= 7.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-06 0.118D-03 0.109D-03-0.376D-03-0.189D-02-0.295D-02
 Coeff-Com:  0.310D-02 0.116D-01-0.436D-02-0.144D-01-0.108D-01 0.965D-02
 Coeff-Com:  0.669D-01 0.245D-01-0.855D-01-0.112D+00 0.851D-01 0.103D+01
 Coeff:     -0.358D-06 0.118D-03 0.109D-03-0.376D-03-0.189D-02-0.295D-02
 Coeff:      0.310D-02 0.116D-01-0.436D-02-0.144D-01-0.108D-01 0.965D-02
 Coeff:      0.669D-01 0.245D-01-0.855D-01-0.112D+00 0.851D-01 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.84D-09 MaxDP=5.40D-07 DE= 7.82D-11 OVMax= 1.35D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58896987     A.U. after   18 cycles
            NFock= 18  Conv=0.38D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739155357840D+03 PE=-9.643004387517D+03 EE= 2.588222060801D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:54:16 2021, MaxMem=  4294967296 cpu:      2710.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14698978D+03


 **** Warning!!: The largest beta MO coefficient is  0.14629300D+03

 Leave Link  801 at Thu Jul  1 11:54:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:54:18 2021, MaxMem=  4294967296 cpu:        28.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:54:19 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:58:40 2021, MaxMem=  4294967296 cpu:      4154.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D+01 6.57D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 7.15D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-03 3.61D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.23D-05 8.13D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.58D-07 4.17D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.32D-09 3.64D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.54D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.52D-13 1.86D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-15 5.55D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.93D-14 1.95D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-16 1.28D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.37 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:16:16 2021, MaxMem=  4294967296 cpu:     16857.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul  1 12:16:29 2021, MaxMem=  4294967296 cpu:       201.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:16:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:19:59 2021, MaxMem=  4294967296 cpu:      3345.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.75392501D-01-4.46738649D+00-4.02624405D+00
 Polarizability= 1.77069523D+02 1.40902818D+00 1.42171569D+02
                 9.89265079D-01 1.64762808D-01 1.46868850D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000062691   -0.000383362    0.000122772
      2        6           0.000331502   -0.000029224    0.000151427
      3        6          -0.000091230   -0.000059816    0.000087796
      4        1          -0.000013583   -0.000053604   -0.000013645
      5        1          -0.000103096   -0.000071769   -0.000034553
      6        1           0.000166560   -0.000062980    0.000003637
      7        7           0.000000965    0.000176014   -0.000320335
      8        1           0.000149869   -0.000036740   -0.000041313
      9        1           0.000086461   -0.000152314   -0.000082898
     10        1           0.000162526    0.000066842    0.000022565
     11        8           0.000035651    0.000024673   -0.000012128
     12        1          -0.000261435    0.000052848   -0.000138572
     13        8          -0.000200860    0.000246392    0.000230246
     14       29           0.000017675    0.000272892    0.000202026
     15       17          -0.000031592   -0.000035990   -0.000192617
     16        6           0.000442130   -0.000200359   -0.000071677
     17        6           0.000419708    0.000250531    0.000111443
     18        6          -0.000036006   -0.000001344    0.000057916
     19        1           0.000066609   -0.000062173   -0.000044848
     20        1          -0.000007515   -0.000203652    0.000058139
     21        1          -0.000007270    0.000012935    0.000021211
     22        7          -0.000124372    0.000444019    0.000085125
     23        1          -0.000065958   -0.000079547    0.000054566
     24        1          -0.000053163    0.000065255    0.000048167
     25        1          -0.000292518    0.000171488    0.000145810
     26        8           0.000009629    0.000042824   -0.000100545
     27        1          -0.000014609    0.000135466    0.000000430
     28        8          -0.000523389   -0.000529306   -0.000350145
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000529306 RMS     0.000177274
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:20:00 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000591112 RMS     0.000126731
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12673D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  0
     Eigenvalues ---    0.00097   0.00112   0.00211   0.00235   0.00284
     Eigenvalues ---    0.00311   0.00334   0.00420   0.00863   0.01103
     Eigenvalues ---    0.01237   0.01301   0.01751   0.01812   0.01975
     Eigenvalues ---    0.02809   0.02935   0.03163   0.03537   0.03621
     Eigenvalues ---    0.04115   0.04336   0.04475   0.04647   0.04751
     Eigenvalues ---    0.04802   0.04833   0.04885   0.04932   0.05026
     Eigenvalues ---    0.05325   0.05429   0.05603   0.05783   0.06468
     Eigenvalues ---    0.07726   0.08150   0.09370   0.09941   0.12044
     Eigenvalues ---    0.12663   0.13279   0.13372   0.13535   0.15588
     Eigenvalues ---    0.15962   0.16289   0.17136   0.17307   0.17747
     Eigenvalues ---    0.20743   0.21283   0.23807   0.25365   0.28839
     Eigenvalues ---    0.30317   0.31061   0.31627   0.33548   0.33925
     Eigenvalues ---    0.36132   0.36185   0.36208   0.36341   0.36442
     Eigenvalues ---    0.36498   0.37044   0.37127   0.47050   0.47308
     Eigenvalues ---    0.48056   0.48103   0.51171   0.51682   0.55197
     Eigenvalues ---    0.55867   0.81013   0.82935
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-9.76895668D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.7245973654D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82049    0.17951
 Iteration  1 RMS(Cart)=  0.02112381 RMS(Int)=  0.00017030
 Iteration  2 RMS(Cart)=  0.00024375 RMS(Int)=  0.00008956
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00008956
 ITry= 1 IFail=0 DXMaxC= 9.01D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86585   0.00002  -0.00022   0.00029   0.00031   2.86615
    R2        2.45956   0.00023  -0.00020   0.00068   0.00048   2.46004
    R3        2.30593  -0.00011  -0.00001  -0.00044  -0.00033   2.30559
    R4        2.88182   0.00008  -0.00032   0.00061   0.00028   2.88210
    R5        2.78191  -0.00016  -0.00029  -0.00015  -0.00037   2.78155
    R6        2.05607  -0.00001   0.00000   0.00009   0.00009   2.05616
    R7        2.04900  -0.00005  -0.00004  -0.00004  -0.00007   2.04893
    R8        2.05178   0.00004   0.00000  -0.00004  -0.00004   2.05174
    R9        2.05094  -0.00014   0.00011  -0.00052  -0.00041   2.05053
   R10        1.90726  -0.00014   0.00003  -0.00031  -0.00028   1.90698
   R11        1.91205  -0.00003   0.00003  -0.00015  -0.00012   1.91194
   R12        3.88904  -0.00052   0.00098  -0.00476  -0.00395   3.88509
   R13        1.81318   0.00024  -0.00005   0.00037   0.00032   1.81350
   R14        3.77759   0.00000  -0.00218   0.00369   0.00138   3.77898
   R15        4.62708  -0.00011   0.00454  -0.00672  -0.00218   4.62490
   R16        3.87008   0.00008  -0.00285   0.00194  -0.00075   3.86932
   R17        3.83794   0.00026  -0.00031   0.00122   0.00101   3.83895
   R18        2.84560   0.00041   0.00052   0.00145   0.00175   2.84735
   R19        2.45524   0.00002   0.00008   0.00009   0.00017   2.45541
   R20        2.30805   0.00059   0.00024   0.00036   0.00048   2.30853
   R21        2.88496  -0.00029  -0.00025  -0.00037  -0.00061   2.88435
   R22        2.78144   0.00022   0.00032   0.00077   0.00104   2.78248
   R23        2.05136  -0.00002   0.00005  -0.00017  -0.00012   2.05124
   R24        2.05027  -0.00006   0.00015  -0.00033  -0.00018   2.05010
   R25        2.05196  -0.00007  -0.00007   0.00030   0.00024   2.05219
   R26        2.04768  -0.00002  -0.00001  -0.00013  -0.00014   2.04754
   R27        1.91116   0.00000  -0.00004  -0.00011  -0.00015   1.91101
   R28        1.90712   0.00025  -0.00004   0.00044   0.00040   1.90752
   R29        1.82147  -0.00009  -0.00004  -0.00010  -0.00014   1.82133
    A1        2.09387   0.00009   0.00110   0.00010   0.00110   2.09496
    A2        2.12356  -0.00021  -0.00105  -0.00017  -0.00100   2.12256
    A3        2.06527   0.00012  -0.00008   0.00008  -0.00012   2.06515
    A4        1.98808  -0.00030   0.00197  -0.00412  -0.00221   1.98587
    A5        1.87918   0.00022  -0.00085   0.00174   0.00107   1.88024
    A6        1.83443   0.00000  -0.00080   0.00076  -0.00008   1.83435
    A7        1.96363   0.00008   0.00063   0.00045   0.00098   1.96461
    A8        1.90802   0.00015  -0.00043   0.00098   0.00059   1.90861
    A9        1.88354  -0.00015  -0.00076   0.00040  -0.00036   1.88318
   A10        1.89773   0.00007  -0.00015   0.00088   0.00073   1.89845
   A11        1.94048   0.00010   0.00076  -0.00007   0.00069   1.94116
   A12        1.96045  -0.00016  -0.00007  -0.00262  -0.00269   1.95776
   A13        1.89916  -0.00002  -0.00028   0.00100   0.00072   1.89987
   A14        1.86685   0.00005  -0.00096   0.00121   0.00026   1.86711
   A15        1.89692  -0.00003   0.00061  -0.00025   0.00036   1.89728
   A16        1.91338   0.00015  -0.00016   0.00028   0.00020   1.91357
   A17        1.92136   0.00004  -0.00007   0.00111   0.00105   1.92242
   A18        1.95348  -0.00010  -0.00073   0.00237   0.00150   1.95498
   A19        1.85656  -0.00002   0.00001  -0.00041  -0.00042   1.85613
   A20        1.99661  -0.00003  -0.00033  -0.00387  -0.00414   1.99247
   A21        1.81695  -0.00004   0.00139   0.00054   0.00195   1.81890
   A22        1.98991   0.00033   0.00035   0.00264   0.00299   1.99290
   A23        2.02871  -0.00003   0.00078  -0.00034   0.00031   2.02902
   A24        1.41501   0.00012  -0.00032   0.00045   0.00043   1.41544
   A25        1.71798   0.00006   0.00118   0.00685   0.00807   1.72605
   A26        1.78557  -0.00018  -0.00037  -0.00653  -0.00657   1.77900
   A27        2.77798   0.00002  -0.00295   0.00107  -0.00186   2.77612
   A28        1.74229  -0.00017  -0.00500  -0.00448  -0.00956   1.73273
   A29        2.85669   0.00017   0.01190  -0.00553   0.00634   2.86302
   A30        1.58091  -0.00010   0.00289   0.00084   0.00328   1.58419
   A31        1.66663   0.00001  -0.00691   0.01139   0.00441   1.67104
   A32        1.77673  -0.00010   0.00217  -0.00811  -0.00599   1.77074
   A33        1.40919   0.00023   0.00131   0.00260   0.00361   1.41280
   A34        2.00268  -0.00006  -0.00043  -0.00135  -0.00174   2.00094
   A35        2.13608  -0.00002   0.00076   0.00144   0.00213   2.13821
   A36        2.14424   0.00009  -0.00031  -0.00015  -0.00042   2.14383
   A37        1.92019  -0.00010   0.00185  -0.00297  -0.00105   1.91914
   A38        1.87227   0.00008   0.00066   0.00246   0.00308   1.87535
   A39        1.88287   0.00001  -0.00133  -0.00012  -0.00146   1.88141
   A40        1.94627  -0.00008   0.00062  -0.00137  -0.00075   1.94552
   A41        1.90710   0.00008  -0.00092   0.00266   0.00171   1.90882
   A42        1.93389   0.00001  -0.00091  -0.00071  -0.00157   1.93231
   A43        1.90701   0.00002  -0.00033   0.00039   0.00006   1.90708
   A44        1.93748  -0.00028   0.00016  -0.00220  -0.00204   1.93544
   A45        1.92530   0.00005   0.00007   0.00065   0.00072   1.92602
   A46        1.90069   0.00015   0.00010   0.00086   0.00096   1.90165
   A47        1.89093  -0.00002   0.00002   0.00027   0.00029   1.89122
   A48        1.90167   0.00010  -0.00002   0.00009   0.00007   1.90174
   A49        1.94922  -0.00004   0.00174  -0.00053   0.00145   1.95068
   A50        1.80196   0.00000  -0.00177   0.00323   0.00143   1.80339
   A51        2.00642  -0.00014  -0.00098  -0.00307  -0.00414   2.00227
   A52        1.92768  -0.00004   0.00000  -0.00019  -0.00023   1.92745
   A53        1.91825   0.00022   0.00030   0.00072   0.00091   1.91916
   A54        1.85398  -0.00002   0.00054   0.00005   0.00063   1.85461
   A55        1.93977  -0.00002  -0.00007  -0.00010  -0.00016   1.93961
   A56        1.99985  -0.00021  -0.00044  -0.00140  -0.00157   1.99829
    D1        0.81698   0.00004  -0.01454   0.02087   0.00633   0.82332
    D2        3.00734   0.00010  -0.01298   0.01989   0.00687   3.01422
    D3       -1.27111   0.00003  -0.01459   0.02148   0.00690  -1.26422
    D4       -2.35866  -0.00008  -0.01548   0.02107   0.00556  -2.35310
    D5       -0.16830  -0.00002  -0.01392   0.02009   0.00610  -0.16220
    D6        1.83643  -0.00009  -0.01553   0.02168   0.00613   1.84255
    D7       -0.03255   0.00001  -0.00687   0.01115   0.00427  -0.02827
    D8       -3.14122   0.00013  -0.00593   0.01096   0.00504  -3.13618
    D9        0.02442   0.00002   0.01253  -0.01094   0.00163   0.02605
   D10        3.13250  -0.00010   0.01164  -0.01073   0.00090   3.13339
   D11        3.12797   0.00008  -0.00460  -0.00337  -0.00792   3.12005
   D12        1.03750   0.00000  -0.00462  -0.00513  -0.00970   1.02780
   D13       -1.09254   0.00009  -0.00592  -0.00288  -0.00875  -1.10129
   D14        0.98308  -0.00005  -0.00551  -0.00286  -0.00842   0.97467
   D15       -1.10739  -0.00012  -0.00553  -0.00462  -0.01019  -1.11758
   D16        3.04576  -0.00004  -0.00684  -0.00237  -0.00925   3.03651
   D17       -1.10924  -0.00001  -0.00467  -0.00432  -0.00899  -1.11823
   D18        3.08348  -0.00008  -0.00469  -0.00607  -0.01077   3.07271
   D19        0.95344   0.00000  -0.00599  -0.00382  -0.00982   0.94362
   D20        2.45365   0.00001   0.00706  -0.02125  -0.01419   2.43946
   D21       -1.79301   0.00010   0.00694  -0.02093  -0.01397  -1.80698
   D22        0.21882   0.00001   0.00817  -0.01817  -0.01002   0.20881
   D23       -1.62470  -0.00016   0.00940  -0.02494  -0.01555  -1.64024
   D24        0.41183  -0.00007   0.00928  -0.02462  -0.01533   0.39650
   D25        2.42366  -0.00015   0.01052  -0.02186  -0.01138   2.41229
   D26        0.48175  -0.00002   0.00875  -0.02316  -0.01444   0.46730
   D27        2.51827   0.00007   0.00863  -0.02285  -0.01423   2.50405
   D28       -1.75308  -0.00002   0.00986  -0.02009  -0.01027  -1.76335
   D29       -0.17501   0.00002  -0.00257   0.01163   0.00907  -0.16594
   D30       -1.89774   0.00019   0.00275   0.01708   0.01987  -1.87786
   D31        2.68292   0.00019   0.00972   0.00476   0.01458   2.69750
   D32        1.00171   0.00002   0.00852   0.01419   0.02268   1.02439
   D33       -2.36476  -0.00008  -0.00148   0.01240   0.01092  -2.35384
   D34        2.19569   0.00009   0.00384   0.01785   0.02172   2.21742
   D35        0.49317   0.00010   0.01081   0.00554   0.01643   0.50959
   D36       -1.18804  -0.00007   0.00961   0.01497   0.02453  -1.16352
   D37        1.89969  -0.00001  -0.00219   0.01449   0.01227   1.91196
   D38        0.17696   0.00016   0.00312   0.01993   0.02307   0.20004
   D39       -1.52556   0.00016   0.01009   0.00762   0.01778  -1.50779
   D40        3.07641  -0.00001   0.00890   0.01705   0.02588   3.10229
   D41        0.08686  -0.00001  -0.00533  -0.00077  -0.00610   0.08076
   D42        1.78143   0.00009  -0.00347   0.00693   0.00353   1.78496
   D43       -1.71736   0.00011  -0.01262   0.02486   0.01240  -1.70496
   D44       -2.72012  -0.00004  -0.00106  -0.00137  -0.00244  -2.72255
   D45       -2.50847  -0.00011  -0.00765  -0.01326  -0.02082  -2.52929
   D46        1.70349  -0.00004  -0.00746  -0.01466  -0.02209   1.68140
   D47       -0.30756   0.00005  -0.00655  -0.01527  -0.02175  -0.32931
   D48       -0.75687  -0.00016   0.00194  -0.03919  -0.03732  -0.79419
   D49       -2.82810  -0.00009   0.00214  -0.04059  -0.03859  -2.86669
   D50        1.44404   0.00000   0.00305  -0.04120  -0.03825   1.40579
   D51        2.03130  -0.00014  -0.00721  -0.02216  -0.02928   2.00202
   D52       -0.03993  -0.00008  -0.00701  -0.02356  -0.03055  -0.07048
   D53       -2.05098   0.00001  -0.00610  -0.02417  -0.03021  -2.08119
   D54        0.26684  -0.00006  -0.01049  -0.01241  -0.02281   0.24403
   D55       -1.80439   0.00001  -0.01029  -0.01382  -0.02408  -1.82847
   D56        2.46774   0.00010  -0.00938  -0.01442  -0.02374   2.44400
   D57        1.61875   0.00012   0.00723  -0.00157   0.00581   1.62457
   D58        2.76741   0.00016   0.01737   0.00098   0.01863   2.78604
   D59       -1.76759  -0.00004   0.01300  -0.00381   0.00926  -1.75833
   D60       -0.13176   0.00003   0.00580   0.00968   0.01540  -0.11636
   D61        1.25919  -0.00007  -0.01013  -0.00644  -0.01656   1.24263
   D62       -2.90398  -0.00017  -0.00785  -0.00833  -0.01619  -2.92017
   D63       -0.81979  -0.00011  -0.00927  -0.00788  -0.01716  -0.83695
   D64       -1.86265   0.00003  -0.01153  -0.00314  -0.01473  -1.87738
   D65        0.25736  -0.00008  -0.00925  -0.00503  -0.01436   0.24301
   D66        2.34155  -0.00002  -0.01067  -0.00458  -0.01533   2.32623
   D67       -3.11296   0.00014  -0.00206   0.00445   0.00236  -3.11061
   D68        0.00877   0.00004  -0.00065   0.00116   0.00055   0.00932
   D69       -0.03882   0.00002   0.00042  -0.00503  -0.00452  -0.04333
   D70        3.12413   0.00012  -0.00109  -0.00146  -0.00252   3.12161
   D71       -3.08881   0.00000   0.00234  -0.00196   0.00036  -3.08845
   D72        1.09788  -0.00002   0.00233  -0.00190   0.00041   1.09829
   D73       -1.01186   0.00001   0.00221  -0.00100   0.00119  -1.01067
   D74        1.11915   0.00002  -0.00012  -0.00223  -0.00232   1.11683
   D75       -0.97733   0.00000  -0.00013  -0.00217  -0.00227  -0.97961
   D76       -3.08707   0.00003  -0.00025  -0.00127  -0.00149  -3.08857
   D77       -1.02471   0.00001   0.00126  -0.00227  -0.00102  -1.02573
   D78       -3.12120  -0.00001   0.00125  -0.00221  -0.00096  -3.12217
   D79        1.05224   0.00002   0.00113  -0.00131  -0.00019   1.05206
   D80       -0.33542   0.00009   0.01282   0.01279   0.02552  -0.30990
   D81        1.65934   0.00005   0.01167   0.01633   0.02799   1.68733
   D82       -2.58384   0.00013   0.01251   0.01670   0.02917  -2.55467
   D83        1.76814  -0.00002   0.01591   0.00991   0.02576   1.79390
   D84       -2.52029  -0.00007   0.01476   0.01345   0.02824  -2.49206
   D85       -0.48029   0.00001   0.01560   0.01383   0.02942  -0.45087
   D86       -2.38658   0.00003   0.01453   0.01186   0.02633  -2.36025
   D87       -0.39182  -0.00002   0.01337   0.01540   0.02880  -0.36302
   D88        1.64818   0.00006   0.01421   0.01578   0.02998   1.67816
         Item               Value     Threshold  Converged?
 Maximum Force            0.000591     0.000450     NO 
 RMS     Force            0.000127     0.000300     YES
 Maximum Displacement     0.090110     0.001800     NO 
 RMS     Displacement     0.021152     0.001200     NO 
 Predicted change in Energy=-3.943925D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:20:01 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.656839   -0.369833   -1.136396
      2          6           0       -2.856686    0.771746   -0.158008
      3          6           0       -4.108313    0.632455    0.702276
      4          1           0       -4.159604    1.475065    1.382694
      5          1           0       -4.086830   -0.285550    1.281604
      6          1           0       -5.016779    0.648444    0.109096
      7          7           0       -1.629563    0.893282    0.645719
      8          1           0       -2.941282    1.663239   -0.776057
      9          1           0       -1.410058    1.868454    0.784273
     10          1           0       -1.775863    0.500660    1.566637
     11          8           0       -3.650292   -0.779768   -1.871028
     12          1           0       -4.475910   -0.318283   -1.708738
     13          8           0       -1.568894   -0.901658   -1.285073
     14         29           0       -0.083826   -0.214391   -0.135625
     15         17           0       -0.017593   -2.002323    1.534294
     16          6           0        2.385343   -0.324487   -1.387878
     17          6           0        2.663153    0.776541   -0.397493
     18          6           0        2.783072    2.113237   -1.124509
     19          1           0        3.036075    2.888462   -0.409003
     20          1           0        1.848305    2.374317   -1.611732
     21          1           0        3.567961    2.067625   -1.870074
     22          7           0        1.555251    0.788001    0.572280
     23          1           0        3.602966    0.549573    0.095944
     24          1           0        1.806724    0.267122    1.401798
     25          1           0        1.373254    1.733160    0.876365
     26          8           0        3.390409   -0.632654   -2.151540
     27          1           0        3.149625   -1.320803   -2.781937
     28          8           0        1.293945   -0.865703   -1.478930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516702   0.000000
     3  C    2.547955   1.525143   0.000000
     4  H    3.465223   2.136824   1.084247   0.000000
     5  H    2.810463   2.168781   1.085733   1.765016   0.000000
     6  H    2.856126   2.180035   1.085094   1.743590   1.764065
     7  N    2.413854   1.471930   2.493077   2.698650   2.798598
     8  H    2.084259   1.088072   2.147078   2.485945   3.056800
     9  H    3.202088   2.045335   2.969006   2.841279   3.471625
    10  H    2.973259   2.053307   2.490947   2.581767   2.457629
    11  O    1.301798   2.443653   2.970867   3.991288   3.220854
    12  H    1.907683   2.492953   2.617636   3.587910   3.015725
    13  O    1.220068   2.393525   3.570953   4.413340   3.647933
    14  Cu   2.765159   2.943080   4.197109   4.665996   4.247074
    15  Cl   4.094292   4.315066   4.936426   5.410311   4.423782
    16  C    5.048653   5.494831   6.888545   7.331493   7.001190
    17  C    5.492036   5.525034   6.861706   7.085690   7.036310
    18  C    5.979834   5.877125   7.281556   7.409054   7.664145
    19  H    6.599611   6.266428   7.574087   7.548885   7.979241
    20  H    5.296473   5.178657   6.623445   6.772755   7.118435
    21  H    6.725148   6.773962   8.222036   8.405170   8.606179
    22  N    4.690614   4.471999   5.667191   5.812779   5.786945
    23  H    6.445861   6.468459   7.735524   7.922736   7.825355
    24  H    5.174122   4.943180   5.967450   6.087410   5.920630
    25  H    4.971462   4.459444   5.593696   5.561969   5.835403
    26  O    6.137491   6.706169   8.122537   8.598604   8.235051
    27  H    6.109596   6.880373   8.284481   8.864866   8.363634
    28  O    3.996487   4.653365   6.015524   6.588572   6.075348
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438189   0.000000
     8  H    2.474064   2.082039   0.000000
     9  H    3.866876   1.009129   2.195767   0.000000
    10  H    3.556657   1.011754   2.863216   1.617642   0.000000
    11  O    2.797851   3.635444   2.769465   4.368335   4.119529
    12  H    2.128760   3.887550   2.674211   4.516235   4.323078
    13  O    4.029198   2.636938   2.953174   3.461349   3.184585
    14  Cu   5.013821   2.055904   3.478606   2.635023   2.504393
    15  Cl   5.835205   3.431114   5.227047   4.181436   3.059001
    16  C    7.614390   4.662397   5.718244   4.892065   5.169686
    17  C    7.697688   4.419200   5.686760   4.379485   4.861972
    18  C    8.031506   4.908498   5.752578   4.613644   5.534127
    19  H    8.374639   5.182795   6.112668   4.715127   5.723591
    20  H    7.284866   4.402853   4.913668   4.075987   5.171771
    21  H    8.923505   5.892585   6.612915   5.644989   6.543914
    22  N    6.589810   3.187400   4.775235   3.163128   3.488213
    23  H    8.620322   5.272547   6.695359   5.229116   5.576480
    24  H    6.955335   3.573765   5.407010   3.645996   3.593972
    25  H    6.526702   3.126580   4.620672   2.788119   3.451444
    26  O    8.799574   5.945861   6.874110   6.157843   6.465262
    27  H    8.884039   6.284237   7.072991   6.609079   6.818229
    28  O    6.681295   4.019335   4.982642   4.461988   4.534991
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959663   0.000000
    13  O    2.165737   2.995090   0.000000
    14  Cu   4.006364   4.666464   1.999748   0.000000
    15  Cl   5.127120   5.764533   3.401004   2.447390   0.000000
    16  C    6.072034   6.868754   3.997460   2.770749   4.138637
    17  C    6.667307   7.340588   4.638358   2.931964   4.317439
    18  C    7.093303   7.677659   5.296695   3.822937   5.643651
    19  H    7.765367   8.270578   6.028121   4.408652   6.084494
    20  H    6.344293   6.874243   4.745099   3.551539   5.703861
    21  H    7.759563   8.391808   5.962059   4.642355   6.403936
    22  N    5.960313   6.542310   4.008115   2.047558   3.344431
    23  H    7.631899   8.323359   5.546297   3.772228   4.657196
    24  H    6.448751   7.034886   4.469912   2.483888   2.914802
    25  H    6.252918   6.715944   4.502256   2.634418   4.039946
    26  O    7.047822   7.885042   5.041609   4.038461   5.203445
    27  H    6.881957   7.765667   4.967968   4.322305   5.396812
    28  O    4.960504   5.800320   2.869620   2.031484   3.477291
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506753   0.000000
    18  C    2.483959   1.526332   0.000000
    19  H    3.421212   2.144625   1.084865   0.000000
    20  H    2.760808   2.165927   1.085973   1.766833   0.000000
    21  H    2.711697   2.157330   1.083512   1.758239   1.765790
    22  N    2.401854   1.472425   2.478485   2.750944   2.715177
    23  H    2.109103   1.085469   2.146340   2.459012   3.053634
    24  H    2.909827   2.056800   3.277747   3.414927   3.677412
    25  H    3.222581   2.049798   2.477002   2.398305   2.612925
    26  O    1.299348   2.364617   2.993922   3.944647   3.422185
    27  H    1.876212   3.212644   3.830673   4.833385   4.088608
    28  O    1.221620   2.396080   3.349209   4.274753   3.289784
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413727   0.000000
    23  H    2.484137   2.115864   0.000000
    24  H    4.129033   1.011263   2.238642   0.000000
    25  H    3.531506   1.009414   2.642262   1.616553   0.000000
    26  O    2.720708   3.578444   2.548338   3.992977   4.339839
    27  H    3.533828   4.270814   3.462084   4.672101   5.085799
    28  O    3.732098   2.647731   3.132860   3.137647   3.508246
                   26         27         28
    26  O    0.000000
    27  H    0.963808   0.000000
    28  O    2.214019   2.312681   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.77D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.367199   -0.854389    0.761243
      2          6           0       -2.631638   -0.782374   -0.730491
      3          6           0       -3.993764   -0.195626   -1.086024
      4          1           0       -4.088138   -0.161887   -2.165629
      5          1           0       -4.103107    0.810409   -0.692639
      6          1           0       -4.811503   -0.805012   -0.715375
      7          7           0       -1.519222   -0.041993   -1.347699
      8          1           0       -2.581018   -1.812420   -1.077395
      9          1           0       -1.265057   -0.478042   -2.221543
     10          1           0       -1.810597    0.900168   -1.573707
     11          8           0       -3.274264   -1.335980    1.561232
     12          1           0       -4.086499   -1.597930    1.122361
     13          8           0       -1.301322   -0.502657    1.239529
     14         29           0        0.051946    0.213852   -0.046656
     15         17           0       -0.209943    2.606377    0.397140
     16          6           0        2.657101   -0.362902    0.700052
     17          6           0        2.861231   -0.189365   -0.782688
     18          6           0        3.154296   -1.540264   -1.429893
     19          1           0        3.352350   -1.395481   -2.486654
     20          1           0        2.310251   -2.214408   -1.318285
     21          1           0        4.028679   -1.993003   -0.977698
     22          7           0        1.635126    0.415472   -1.329381
     23          1           0        3.711379    0.470235   -0.925585
     24          1           0        1.742232    1.417669   -1.411742
     25          1           0        1.468077    0.071348   -2.263506
     26          8           0        3.736727   -0.643242    1.366478
     27          1           0        3.544255   -0.770308    2.302285
     28          8           0        1.558836   -0.270161    1.226899
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8051637      0.3153838      0.3010312
 Leave Link  202 at Thu Jul  1 12:20:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.8768313744 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2200
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.61D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    298.255 Ang**2
 GePol: Cavity volume                                =    305.884 Ang**3
 Leave Link  301 at Thu Jul  1 12:20:01 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:20:04 2021, MaxMem=  4294967296 cpu:        34.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:20:04 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964    0.008450    0.001144   -0.000398 Ang=   0.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04926355423    
 Leave Link  401 at Thu Jul  1 12:20:08 2021, MaxMem=  4294967296 cpu:        58.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14520000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.33D-15 for   1260    984.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    297.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.37D-11 for   1588   1570.
 E= -2747.58792595208    
 DIIS: error= 1.53D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58792595208     IErMin= 1 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-03 BMatP= 8.93D-03
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 GapD=    0.442 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.11D-03 MaxDP=1.30D-01              OVMax= 6.26D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.28D-04    CP:  9.90D-01
 E= -2747.58894723457     Delta-E=       -0.001021282495 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58894723457     IErMin= 2 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-05 BMatP= 8.93D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.346D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.346D-01 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=8.12D-03 DE=-1.02D-03 OVMax= 1.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.50D-05    CP:  9.90D-01  1.06D+00
 E= -2747.58898293626     Delta-E=       -0.000035701692 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58898293626     IErMin= 3 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 6.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-02 0.429D-01 0.964D+00
 Coeff:     -0.709D-02 0.429D-01 0.964D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.37D-05 MaxDP=1.19D-02 DE=-3.57D-05 OVMax= 4.83D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  9.89D-01  1.06D+00  1.16D+00
 E= -2747.58898406838     Delta-E=       -0.000001132121 Rises=F Damp=F
 DIIS: error= 4.10D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58898406838     IErMin= 3 ErrMin= 3.36D-05
 ErrMax= 4.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 7.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-03-0.111D+00 0.582D+00 0.528D+00
 Coeff:      0.226D-03-0.111D+00 0.582D+00 0.528D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=6.37D-03 DE=-1.13D-06 OVMax= 3.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.78D-06    CP:  9.90D-01  1.06D+00  1.24D+00  5.41D-01
 E= -2747.58898578463     Delta-E=       -0.000001716243 Rises=F Damp=F
 DIIS: error= 9.61D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58898578463     IErMin= 5 ErrMin= 9.61D-06
 ErrMax= 9.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 7.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-03-0.352D-01 0.132D+00 0.151D+00 0.752D+00
 Coeff:      0.352D-03-0.352D-01 0.132D+00 0.151D+00 0.752D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.31D-06 MaxDP=7.05D-04 DE=-1.72D-06 OVMax= 2.16D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.25D-06    CP:  9.90D-01  1.06D+00  1.23D+00  6.23D-01  1.02D+00
 E= -2747.58898594212     Delta-E=       -0.000000157493 Rises=F Damp=F
 DIIS: error= 8.98D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58898594212     IErMin= 6 ErrMin= 8.98D-06
 ErrMax= 8.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.890D-02-0.700D-01-0.510D-01 0.300D+00 0.812D+00
 Coeff:      0.102D-03 0.890D-02-0.700D-01-0.510D-01 0.300D+00 0.812D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.85D-06 MaxDP=8.45D-04 DE=-1.57D-07 OVMax= 2.54D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.71D-06    CP:  9.90D-01  1.06D+00  1.25D+00  6.11D-01  1.43D+00
                    CP:  1.18D+00
 E= -2747.58898609298     Delta-E=       -0.000000150858 Rises=F Damp=F
 DIIS: error= 8.25D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58898609298     IErMin= 7 ErrMin= 8.25D-06
 ErrMax= 8.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 1.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03 0.218D-01-0.928D-01-0.981D-01-0.295D+00 0.286D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.149D-03 0.218D-01-0.928D-01-0.981D-01-0.295D+00 0.286D+00
 Coeff:      0.118D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=6.39D-04 DE=-1.51D-07 OVMax= 4.04D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  9.90D-01  1.06D+00  1.24D+00  6.59D-01  1.73D+00
                    CP:  2.07D+00  1.60D+00
 E= -2747.58898629435     Delta-E=       -0.000000201368 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58898629435     IErMin= 8 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 7.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-03-0.131D-02 0.380D-01 0.177D-01-0.388D+00-0.741D+00
 Coeff-Com:  0.434D+00 0.164D+01
 Coeff:     -0.150D-03-0.131D-02 0.380D-01 0.177D-01-0.388D+00-0.741D+00
 Coeff:      0.434D+00 0.164D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.38D-06 MaxDP=1.09D-03 DE=-2.01D-07 OVMax= 7.12D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.90D-01  1.06D+00  1.25D+00  6.88D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00
 E= -2747.58898655472     Delta-E=       -0.000000260376 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58898655472     IErMin= 9 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 5.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-04-0.233D-01 0.112D+00 0.109D+00 0.119D+00-0.640D+00
 Coeff-Com: -0.106D+01 0.798D+00 0.159D+01
 Coeff:      0.834D-04-0.233D-01 0.112D+00 0.109D+00 0.119D+00-0.640D+00
 Coeff:     -0.106D+01 0.798D+00 0.159D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.28D-03 DE=-2.60D-07 OVMax= 9.59D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.53D-06    CP:  9.90D-01  1.06D+00  1.25D+00  7.46D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58898671866     Delta-E=       -0.000000163943 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58898671866     IErMin=10 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-04-0.752D-02 0.296D-01 0.328D-01 0.110D+00-0.827D-01
 Coeff-Com: -0.427D+00-0.306D-01 0.525D+00 0.850D+00
 Coeff:      0.552D-04-0.752D-02 0.296D-01 0.328D-01 0.110D+00-0.827D-01
 Coeff:     -0.427D+00-0.306D-01 0.525D+00 0.850D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=2.65D-04 DE=-1.64D-07 OVMax= 1.96D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  9.90D-01  1.06D+00  1.25D+00  7.56D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.58898672594     Delta-E=       -0.000000007275 Rises=F Damp=F
 DIIS: error= 5.00D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58898672594     IErMin=11 ErrMin= 5.00D-07
 ErrMax= 5.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05 0.234D-02-0.128D-01-0.115D-01 0.552D-02 0.924D-01
 Coeff-Com:  0.951D-01-0.151D+00-0.167D+00 0.202D+00 0.945D+00
 Coeff:     -0.133D-05 0.234D-02-0.128D-01-0.115D-01 0.552D-02 0.924D-01
 Coeff:      0.951D-01-0.151D+00-0.167D+00 0.202D+00 0.945D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.04D-07 MaxDP=5.38D-05 DE=-7.28D-09 OVMax= 3.87D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  9.90D-01  1.06D+00  1.25D+00  7.59D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.24D+00
 E= -2747.58898672655     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 3.81D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58898672655     IErMin=12 ErrMin= 3.81D-07
 ErrMax= 3.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 3.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-05 0.839D-03-0.376D-02-0.378D-02-0.706D-02 0.196D-01
 Coeff-Com:  0.421D-01-0.186D-01-0.617D-01-0.252D-01 0.140D+00 0.918D+00
 Coeff:     -0.387D-05 0.839D-03-0.376D-02-0.378D-02-0.706D-02 0.196D-01
 Coeff:      0.421D-01-0.186D-01-0.617D-01-0.252D-01 0.140D+00 0.918D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.64D-05 DE=-6.13D-10 OVMax= 6.65D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  9.90D-01  1.06D+00  1.25D+00  7.59D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.27D+00  1.30D+00
 E= -2747.58898672652     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58898672655     IErMin=13 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-11 BMatP= 8.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-07-0.633D-03 0.355D-02 0.312D-02-0.253D-02-0.271D-01
 Coeff-Com: -0.239D-01 0.455D-01 0.426D-01-0.637D-01-0.274D+00 0.115D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.670D-07-0.633D-03 0.355D-02 0.312D-02-0.253D-02-0.271D-01
 Coeff:     -0.239D-01 0.455D-01 0.426D-01-0.637D-01-0.274D+00 0.115D+00
 Coeff:      0.118D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.19D-05 DE= 2.82D-11 OVMax= 9.44D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.26D-08    CP:  9.90D-01  1.06D+00  1.25D+00  7.59D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.30D+00  1.74D+00  2.19D+00
 E= -2747.58898672672     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 2.99D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58898672672     IErMin=14 ErrMin= 2.99D-07
 ErrMax= 2.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 6.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-05-0.826D-03 0.379D-02 0.370D-02 0.615D-02-0.213D-01
 Coeff-Com: -0.397D-01 0.228D-01 0.588D-01 0.160D-01-0.169D+00-0.769D+00
 Coeff-Com:  0.170D+00 0.172D+01
 Coeff:      0.342D-05-0.826D-03 0.379D-02 0.370D-02 0.615D-02-0.213D-01
 Coeff:     -0.397D-01 0.228D-01 0.588D-01 0.160D-01-0.169D+00-0.769D+00
 Coeff:      0.170D+00 0.172D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=4.03D-05 DE=-1.98D-10 OVMax= 1.76D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.47D-07    CP:  9.90D-01  1.06D+00  1.25D+00  7.60D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.34D+00  2.52D+00  3.00D+00  2.84D+00
 E= -2747.58898672692     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58898672692     IErMin=15 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 4.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-06 0.527D-03-0.315D-02-0.267D-02 0.501D-02 0.261D-01
 Coeff-Com:  0.159D-01-0.456D-01-0.350D-01 0.783D-01 0.267D+00-0.322D+00
 Coeff-Com: -0.129D+01 0.435D+00 0.187D+01
 Coeff:      0.754D-06 0.527D-03-0.315D-02-0.267D-02 0.501D-02 0.261D-01
 Coeff:      0.159D-01-0.456D-01-0.350D-01 0.783D-01 0.267D+00-0.322D+00
 Coeff:     -0.129D+01 0.435D+00 0.187D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=6.28D-05 DE=-1.95D-10 OVMax= 2.74D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.90D-01  1.06D+00  1.25D+00  7.60D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58898672711     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58898672711     IErMin=16 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05 0.738D-03-0.374D-02-0.346D-02-0.106D-02 0.252D-01
 Coeff-Com:  0.304D-01-0.357D-01-0.504D-01 0.299D-01 0.227D+00 0.292D+00
 Coeff-Com: -0.727D+00-0.778D+00 0.897D+00 0.110D+01
 Coeff:     -0.162D-05 0.738D-03-0.374D-02-0.346D-02-0.106D-02 0.252D-01
 Coeff:      0.304D-01-0.357D-01-0.504D-01 0.299D-01 0.227D+00 0.292D+00
 Coeff:     -0.727D+00-0.778D+00 0.897D+00 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.09D-07 MaxDP=4.14D-05 DE=-1.89D-10 OVMax= 1.80D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  9.90D-01  1.06D+00  1.25D+00  7.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2747.58898672724     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 4.77D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58898672724     IErMin=17 ErrMin= 4.77D-08
 ErrMax= 4.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-06 0.777D-04-0.280D-03-0.332D-03-0.140D-02 0.509D-03
 Coeff-Com:  0.534D-02 0.405D-03-0.574D-02-0.103D-01-0.346D-03 0.147D+00
 Coeff-Com:  0.998D-01-0.288D+00-0.202D+00 0.287D+00 0.968D+00
 Coeff:     -0.616D-06 0.777D-04-0.280D-03-0.332D-03-0.140D-02 0.509D-03
 Coeff:      0.534D-02 0.405D-03-0.574D-02-0.103D-01-0.346D-03 0.147D+00
 Coeff:      0.998D-01-0.288D+00-0.202D+00 0.287D+00 0.968D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=1.10D-05 DE=-1.31D-10 OVMax= 4.76D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.90D-01  1.06D+00  1.25D+00  7.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.27D+00
 E= -2747.58898672722     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58898672724     IErMin=18 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-06-0.264D-03 0.140D-02 0.125D-02-0.393D-03-0.104D-01
 Coeff-Com: -0.960D-02 0.153D-01 0.178D-01-0.183D-01-0.945D-01-0.311D-01
 Coeff-Com:  0.353D+00 0.148D+00-0.480D+00-0.277D+00 0.534D+00 0.851D+00
 Coeff:      0.328D-06-0.264D-03 0.140D-02 0.125D-02-0.393D-03-0.104D-01
 Coeff:     -0.960D-02 0.153D-01 0.178D-01-0.183D-01-0.945D-01-0.311D-01
 Coeff:      0.353D+00 0.148D+00-0.480D+00-0.277D+00 0.534D+00 0.851D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=5.29D-06 DE= 1.27D-11 OVMax= 2.25D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.76D-09    CP:  9.90D-01  1.06D+00  1.25D+00  7.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.39D+00  1.28D+00
 E= -2747.58898672717     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58898672724     IErMin=19 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-06 0.100D-04-0.895D-04-0.549D-04 0.420D-03 0.128D-02
 Coeff-Com: -0.467D-03-0.180D-02-0.932D-03 0.519D-02 0.120D-01-0.357D-01
 Coeff-Com: -0.728D-01 0.614D-01 0.116D+00-0.450D-01-0.350D+00-0.104D+00
 Coeff-Com:  0.141D+01
 Coeff:      0.134D-06 0.100D-04-0.895D-04-0.549D-04 0.420D-03 0.128D-02
 Coeff:     -0.467D-03-0.180D-02-0.932D-03 0.519D-02 0.120D-01-0.357D-01
 Coeff:     -0.728D-01 0.614D-01 0.116D+00-0.450D-01-0.350D+00-0.104D+00
 Coeff:      0.141D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.24D-06 DE= 5.82D-11 OVMax= 8.97D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.06D-09    CP:  9.90D-01  1.06D+00  1.25D+00  7.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.45D+00  1.46D+00  1.50D+00
 E= -2747.58898672718     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58898672724     IErMin=20 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 4.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-06 0.101D-03-0.539D-03-0.482D-03 0.222D-03 0.398D-02
 Coeff-Com:  0.370D-02-0.608D-02-0.680D-02 0.753D-02 0.372D-01 0.830D-02
 Coeff-Com: -0.145D+00-0.495D-01 0.201D+00 0.102D+00-0.250D+00-0.349D+00
 Coeff-Com:  0.157D+00 0.129D+01
 Coeff:     -0.108D-06 0.101D-03-0.539D-03-0.482D-03 0.222D-03 0.398D-02
 Coeff:      0.370D-02-0.608D-02-0.680D-02 0.753D-02 0.372D-01 0.830D-02
 Coeff:     -0.145D+00-0.495D-01 0.201D+00 0.102D+00-0.250D+00-0.349D+00
 Coeff:      0.157D+00 0.129D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.16D-06 DE=-1.27D-11 OVMax= 9.40D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58898672730     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58898672730     IErMin=20 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.398D-04-0.512D-04-0.176D-03-0.696D-04 0.879D-03
 Coeff-Com: -0.804D-04-0.545D-03-0.150D-02-0.524D-03 0.210D-01 0.147D-01
 Coeff-Com: -0.416D-01-0.296D-01 0.424D-01 0.151D+00-0.109D-01-0.773D+00
 Coeff-Com:  0.280D+00 0.135D+01
 Coeff:      0.105D-04-0.398D-04-0.512D-04-0.176D-03-0.696D-04 0.879D-03
 Coeff:     -0.804D-04-0.545D-03-0.150D-02-0.524D-03 0.210D-01 0.147D-01
 Coeff:     -0.416D-01-0.296D-01 0.424D-01 0.151D+00-0.109D-01-0.773D+00
 Coeff:      0.280D+00 0.135D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=2.41D-06 DE=-1.18D-10 OVMax= 1.02D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00
 E= -2747.58898672727     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58898672730     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 1.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-04 0.762D-05-0.320D-03-0.484D-03 0.117D-03 0.127D-02
 Coeff-Com:  0.228D-03-0.288D-02-0.787D-02 0.115D-01 0.502D-01-0.667D-02
 Coeff-Com: -0.843D-01-0.207D-01 0.163D+00 0.181D+00-0.220D+00-0.911D+00
 Coeff-Com:  0.171D+00 0.168D+01
 Coeff:      0.223D-04 0.762D-05-0.320D-03-0.484D-03 0.117D-03 0.127D-02
 Coeff:      0.228D-03-0.288D-02-0.787D-02 0.115D-01 0.502D-01-0.667D-02
 Coeff:     -0.843D-01-0.207D-01 0.163D+00 0.181D+00-0.220D+00-0.911D+00
 Coeff:      0.171D+00 0.168D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.31D-06 DE= 2.82D-11 OVMax= 1.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.16D-09    CP:  1.00D+00  1.87D+00
 E= -2747.58898672725     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 5.69D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58898672730     IErMin=20 ErrMin= 5.69D-09
 ErrMax= 5.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-14 BMatP= 9.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-05 0.403D-04 0.910D-04-0.213D-03-0.599D-06 0.193D-04
 Coeff-Com:  0.548D-03 0.294D-03-0.106D-01-0.478D-02 0.233D-01 0.895D-02
 Coeff-Com: -0.268D-01-0.760D-01 0.355D-01 0.457D+00-0.325D+00-0.842D+00
 Coeff-Com:  0.310D+00 0.145D+01
 Coeff:      0.445D-05 0.403D-04 0.910D-04-0.213D-03-0.599D-06 0.193D-04
 Coeff:      0.548D-03 0.294D-03-0.106D-01-0.478D-02 0.233D-01 0.895D-02
 Coeff:     -0.268D-01-0.760D-01 0.355D-01 0.457D+00-0.325D+00-0.842D+00
 Coeff:      0.310D+00 0.145D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.73D-06 DE= 2.27D-11 OVMax= 1.09D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.02D-09    CP:  1.00D+00  2.10D+00  2.81D+00
 E= -2747.58898672722     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.01D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58898672730     IErMin=20 ErrMin= 2.01D-09
 ErrMax= 2.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 3.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.44D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.44D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.52D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.73D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.81D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.123D-03 0.394D-03-0.276D-02-0.865D-02 0.552D-02 0.176D-01
 Coeff-Com: -0.253D-02-0.590D-01-0.304D-01 0.185D+00 0.138D+00-0.273D+00
 Coeff-Com: -0.370D+00 0.344D+00 0.106D+01
 Coeff:      0.123D-03 0.394D-03-0.276D-02-0.865D-02 0.552D-02 0.176D-01
 Coeff:     -0.253D-02-0.590D-01-0.304D-01 0.185D+00 0.138D+00-0.273D+00
 Coeff:     -0.370D+00 0.344D+00 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.96D-09 MaxDP=3.95D-07 DE= 2.09D-11 OVMax= 4.22D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58898673     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739152914198D+03 PE=-9.642708666618D+03 EE= 2.588089934319D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:23:39 2021, MaxMem=  4294967296 cpu:      3337.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15217359D+03


 **** Warning!!: The largest beta MO coefficient is  0.15164999D+03

 Leave Link  801 at Thu Jul  1 12:23:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:23:41 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:23:41 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:28:01 2021, MaxMem=  4294967296 cpu:      4126.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.94D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.40D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 7.28D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-03 3.68D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-05 8.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.15D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.63D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.53D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 1.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-15 3.14D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-15 5.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:45:41 2021, MaxMem=  4294967296 cpu:     16907.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Thu Jul  1 12:45:52 2021, MaxMem=  4294967296 cpu:       161.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:45:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:49:23 2021, MaxMem=  4294967296 cpu:      3344.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.74575163D-01-4.53268686D+00-3.98044330D+00
 Polarizability= 1.77275051D+02 1.45918358D+00 1.41841943D+02
                 9.05769420D-01 3.04382071D-01 1.46967163D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000080848    0.000152082    0.000044494
      2        6          -0.000048379   -0.000239284   -0.000128232
      3        6           0.000010744    0.000041115   -0.000102835
      4        1          -0.000004970   -0.000030752    0.000000751
      5        1          -0.000065141    0.000009471    0.000041355
      6        1          -0.000044552   -0.000182156    0.000020996
      7        7          -0.000048278   -0.000088182   -0.000048414
      8        1           0.000038343   -0.000029980    0.000017693
      9        1          -0.000007065   -0.000021752    0.000000722
     10        1          -0.000014182   -0.000031216    0.000004176
     11        8           0.000023926    0.000045521    0.000025878
     12        1           0.000098291    0.000227075    0.000129318
     13        8          -0.000087704    0.000067031   -0.000003685
     14       29           0.000074906   -0.000004018    0.000003797
     15       17           0.000037656    0.000051026   -0.000002488
     16        6           0.000006327    0.000100283   -0.000024611
     17        6          -0.000013542    0.000027445    0.000007927
     18        6          -0.000010557    0.000019038   -0.000011499
     19        1          -0.000006817    0.000024592    0.000000177
     20        1          -0.000002536   -0.000008806    0.000031317
     21        1          -0.000002097    0.000003792    0.000001232
     22        7           0.000048688   -0.000057817    0.000049387
     23        1          -0.000017801    0.000013082    0.000003664
     24        1           0.000004560    0.000003500   -0.000008988
     25        1          -0.000005074   -0.000042423    0.000004358
     26        8           0.000019933   -0.000001485   -0.000005885
     27        1           0.000000509   -0.000012340   -0.000001563
     28        8          -0.000066040   -0.000034842   -0.000049042
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000239284 RMS     0.000061324
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:49:23 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000548363 RMS     0.000084342
 Search for a local minimum.
 Step number   6 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84342D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.69D-05 DEPred=-3.94D-05 R= 4.28D-01
 Trust test= 4.28D-01 RLast= 1.65D-01 DXMaxT set to 8.49D-01
 ITU=  0  0  0  1  1  0
     Eigenvalues ---    0.00099   0.00123   0.00211   0.00262   0.00286
     Eigenvalues ---    0.00300   0.00339   0.00406   0.00905   0.01134
     Eigenvalues ---    0.01252   0.01368   0.01739   0.01787   0.01972
     Eigenvalues ---    0.02831   0.03046   0.03198   0.03530   0.03619
     Eigenvalues ---    0.04152   0.04317   0.04470   0.04652   0.04736
     Eigenvalues ---    0.04787   0.04822   0.04886   0.04942   0.04988
     Eigenvalues ---    0.05335   0.05437   0.05602   0.05808   0.06449
     Eigenvalues ---    0.07720   0.08171   0.09314   0.09912   0.12132
     Eigenvalues ---    0.12823   0.13297   0.13394   0.13658   0.15681
     Eigenvalues ---    0.15942   0.16379   0.17129   0.17290   0.17666
     Eigenvalues ---    0.20713   0.21283   0.23768   0.25300   0.28919
     Eigenvalues ---    0.30198   0.31125   0.31755   0.33518   0.34037
     Eigenvalues ---    0.36117   0.36199   0.36218   0.36347   0.36434
     Eigenvalues ---    0.36527   0.37046   0.37146   0.47112   0.47303
     Eigenvalues ---    0.48002   0.48069   0.51059   0.51591   0.55220
     Eigenvalues ---    0.55805   0.80979   0.82966
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-3.21487055D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.3247939541D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83356    0.21291   -0.04647
 Iteration  1 RMS(Cart)=  0.01105994 RMS(Int)=  0.00004317
 Iteration  2 RMS(Cart)=  0.00006725 RMS(Int)=  0.00002723
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002723
 ITry= 1 IFail=0 DXMaxC= 5.33D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86615  -0.00045   0.00001  -0.00116  -0.00122   2.86493
    R2        2.46004  -0.00027  -0.00003   0.00005   0.00002   2.46006
    R3        2.30559  -0.00008   0.00006  -0.00024  -0.00022   2.30538
    R4        2.88210   0.00007   0.00004   0.00034   0.00037   2.88248
    R5        2.78155  -0.00005   0.00014  -0.00027  -0.00016   2.78139
    R6        2.05616  -0.00003  -0.00002  -0.00007  -0.00009   2.05607
    R7        2.04893  -0.00002   0.00002  -0.00008  -0.00006   2.04887
    R8        2.05174   0.00000   0.00001   0.00001   0.00002   2.05176
    R9        2.05053   0.00003   0.00004  -0.00020  -0.00017   2.05036
   R10        1.90698  -0.00001   0.00004  -0.00008  -0.00004   1.90694
   R11        1.91194   0.00001   0.00001  -0.00004  -0.00003   1.91191
   R12        3.88509   0.00001   0.00040  -0.00085  -0.00040   3.88469
   R13        1.81350   0.00004  -0.00004   0.00014   0.00009   1.81359
   R14        3.77898   0.00000   0.00033   0.00089   0.00127   3.78024
   R15        4.62490  -0.00003  -0.00081   0.00060  -0.00022   4.62468
   R16        3.86932   0.00003   0.00086  -0.00003   0.00079   3.87011
   R17        3.83895   0.00000  -0.00009  -0.00120  -0.00132   3.83762
   R18        2.84735  -0.00004  -0.00042   0.00044   0.00007   2.84742
   R19        2.45541   0.00002  -0.00005  -0.00004  -0.00009   2.45532
   R20        2.30853   0.00000  -0.00014   0.00032   0.00021   2.30874
   R21        2.88435   0.00001   0.00017  -0.00010   0.00007   2.88442
   R22        2.78248   0.00000  -0.00025   0.00005  -0.00019   2.78229
   R23        2.05124  -0.00002   0.00001  -0.00011  -0.00010   2.05114
   R24        2.05010   0.00000  -0.00001   0.00002   0.00000   2.05010
   R25        2.05219  -0.00001  -0.00002  -0.00010  -0.00012   2.05207
   R26        2.04754   0.00001   0.00003   0.00001   0.00004   2.04758
   R27        1.91101  -0.00001   0.00003  -0.00005  -0.00001   1.91100
   R28        1.90752  -0.00003  -0.00005   0.00000  -0.00005   1.90746
   R29        1.82133   0.00002   0.00003   0.00002   0.00005   1.82138
    A1        2.09496  -0.00055  -0.00047  -0.00124  -0.00166   2.09330
    A2        2.12256   0.00021   0.00044   0.00060   0.00096   2.12352
    A3        2.06515   0.00034   0.00004   0.00064   0.00072   2.06588
    A4        1.98587  -0.00010  -0.00014  -0.00122  -0.00134   1.98453
    A5        1.88024   0.00002   0.00004   0.00054   0.00051   1.88076
    A6        1.83435  -0.00002   0.00022   0.00044   0.00067   1.83502
    A7        1.96461   0.00012  -0.00033  -0.00007  -0.00037   1.96424
    A8        1.90861   0.00003   0.00001   0.00021   0.00021   1.90882
    A9        1.88318  -0.00005   0.00026   0.00020   0.00046   1.88364
   A10        1.89845  -0.00001  -0.00008   0.00040   0.00032   1.89877
   A11        1.94116   0.00009  -0.00031   0.00015  -0.00017   1.94100
   A12        1.95776   0.00006   0.00047   0.00010   0.00057   1.95832
   A13        1.89987  -0.00005  -0.00005  -0.00002  -0.00007   1.89981
   A14        1.86711   0.00002   0.00020   0.00062   0.00082   1.86794
   A15        1.89728  -0.00012  -0.00022  -0.00122  -0.00144   1.89584
   A16        1.91357  -0.00002   0.00001   0.00020   0.00019   1.91377
   A17        1.92242   0.00004  -0.00016   0.00030   0.00014   1.92256
   A18        1.95498  -0.00006  -0.00006   0.00092   0.00088   1.95586
   A19        1.85613   0.00000   0.00007   0.00016   0.00023   1.85636
   A20        1.99247   0.00005   0.00078  -0.00112  -0.00036   1.99211
   A21        1.81890  -0.00001  -0.00068  -0.00048  -0.00117   1.81773
   A22        1.99290  -0.00047  -0.00059  -0.00086  -0.00145   1.99146
   A23        2.02902  -0.00014  -0.00025  -0.00019  -0.00041   2.02861
   A24        1.41544  -0.00002   0.00001  -0.00008  -0.00015   1.41529
   A25        1.72605  -0.00003  -0.00165  -0.00198  -0.00363   1.72242
   A26        1.77900   0.00003   0.00119  -0.00061   0.00047   1.77947
   A27        2.77612   0.00003   0.00107   0.00377   0.00484   2.78096
   A28        1.73273   0.00009   0.00289   0.00199   0.00490   1.73762
   A29        2.86302  -0.00006  -0.00414  -0.00047  -0.00461   2.85841
   A30        1.58419   0.00000  -0.00129   0.00041  -0.00073   1.58345
   A31        1.67104  -0.00003   0.00106  -0.00106   0.00002   1.67106
   A32        1.77074   0.00000   0.00043  -0.00179  -0.00135   1.76938
   A33        1.41280  -0.00003  -0.00094   0.00096   0.00012   1.41292
   A34        2.00094   0.00004   0.00040  -0.00004   0.00035   2.00128
   A35        2.13821  -0.00001  -0.00055   0.00021  -0.00031   2.13789
   A36        2.14383  -0.00002   0.00015  -0.00017  -0.00004   2.14379
   A37        1.91914  -0.00005  -0.00031  -0.00064  -0.00097   1.91818
   A38        1.87535  -0.00001  -0.00068   0.00018  -0.00049   1.87486
   A39        1.88141   0.00001   0.00059   0.00020   0.00079   1.88220
   A40        1.94552   0.00006  -0.00004  -0.00010  -0.00014   1.94538
   A41        1.90882   0.00002  -0.00005   0.00042   0.00038   1.90920
   A42        1.93231  -0.00003   0.00050  -0.00007   0.00041   1.93273
   A43        1.90708   0.00005   0.00008   0.00031   0.00039   1.90747
   A44        1.93544  -0.00004   0.00030  -0.00068  -0.00039   1.93505
   A45        1.92602  -0.00002  -0.00014   0.00009  -0.00005   1.92597
   A46        1.90165   0.00000  -0.00019   0.00016  -0.00002   1.90162
   A47        1.89122  -0.00001  -0.00005   0.00002  -0.00003   1.89119
   A48        1.90174   0.00002  -0.00001   0.00011   0.00011   1.90185
   A49        1.95068   0.00001  -0.00069  -0.00052  -0.00127   1.94941
   A50        1.80339   0.00003   0.00022   0.00034   0.00057   1.80396
   A51        2.00227  -0.00004   0.00094  -0.00054   0.00043   2.00270
   A52        1.92745  -0.00001   0.00004   0.00013   0.00018   1.92763
   A53        1.91916   0.00001  -0.00023   0.00048   0.00028   1.91944
   A54        1.85461   0.00000  -0.00024   0.00015  -0.00011   1.85450
   A55        1.93961  -0.00001   0.00004  -0.00002   0.00003   1.93963
   A56        1.99829   0.00003   0.00037  -0.00049  -0.00019   1.99810
    D1        0.82332  -0.00001   0.00271   0.00897   0.01168   0.83499
    D2        3.01422   0.00009   0.00222   0.00842   0.01065   3.02487
    D3       -1.26422   0.00002   0.00263   0.00910   0.01173  -1.25249
    D4       -2.35310  -0.00004   0.00308   0.00921   0.01230  -2.34080
    D5       -0.16220   0.00006   0.00259   0.00866   0.01127  -0.15093
    D6        1.84255   0.00000   0.00300   0.00934   0.01235   1.85490
    D7       -0.02827   0.00005   0.00107   0.00131   0.00238  -0.02589
    D8       -3.13618   0.00008   0.00070   0.00108   0.00178  -3.13440
    D9        0.02605  -0.00006  -0.00352  -0.00420  -0.00773   0.01833
   D10        3.13339  -0.00011  -0.00316  -0.00400  -0.00716   3.12623
   D11        3.12005   0.00006   0.00251   0.00716   0.00965   3.12970
   D12        1.02780   0.00007   0.00281   0.00684   0.00963   1.03743
   D13       -1.10129   0.00011   0.00299   0.00824   0.01121  -1.09008
   D14        0.97467   0.00002   0.00283   0.00745   0.01029   0.98496
   D15       -1.11758   0.00002   0.00313   0.00713   0.01027  -1.10731
   D16        3.03651   0.00007   0.00331   0.00853   0.01186   3.04837
   D17       -1.11823  -0.00001   0.00271   0.00710   0.00980  -1.10842
   D18        3.07271  -0.00001   0.00301   0.00678   0.00978   3.08249
   D19        0.94362   0.00004   0.00319   0.00818   0.01137   0.95498
   D20        2.43946  -0.00003   0.00053  -0.00904  -0.00851   2.43095
   D21       -1.80698  -0.00002   0.00053  -0.00856  -0.00804  -1.81502
   D22        0.20881  -0.00004  -0.00045  -0.00842  -0.00887   0.19994
   D23       -1.64024  -0.00006   0.00015  -0.01027  -0.01011  -1.65035
   D24        0.39650  -0.00005   0.00015  -0.00978  -0.00964   0.38686
   D25        2.41229  -0.00007  -0.00083  -0.00964  -0.01047   2.40182
   D26        0.46730   0.00001   0.00014  -0.00991  -0.00976   0.45754
   D27        2.50405   0.00002   0.00013  -0.00943  -0.00929   2.49475
   D28       -1.76335   0.00000  -0.00084  -0.00929  -0.01012  -1.77347
   D29       -0.16594   0.00002  -0.00085   0.00565   0.00480  -0.16114
   D30       -1.87786  -0.00007  -0.00402   0.00336  -0.00067  -1.87854
   D31        2.69750  -0.00004  -0.00494   0.00504   0.00007   2.69757
   D32        1.02439  -0.00006  -0.00598   0.00210  -0.00388   1.02051
   D33       -2.35384   0.00005  -0.00144   0.00552   0.00408  -2.34976
   D34        2.21742  -0.00004  -0.00461   0.00323  -0.00139   2.21603
   D35        0.50959  -0.00001  -0.00553   0.00491  -0.00064   0.50895
   D36       -1.16352  -0.00003  -0.00657   0.00197  -0.00459  -1.16811
   D37        1.91196   0.00003  -0.00148   0.00618   0.00471   1.91668
   D38        0.20004  -0.00006  -0.00465   0.00390  -0.00076   0.19928
   D39       -1.50779  -0.00003  -0.00557   0.00557  -0.00002  -1.50780
   D40        3.10229  -0.00004  -0.00661   0.00263  -0.00396   3.09833
   D41        0.08076   0.00003   0.00239  -0.00096   0.00144   0.08220
   D42        1.78496  -0.00001   0.00031  -0.00326  -0.00297   1.78199
   D43       -1.70496   0.00001   0.00120   0.00184   0.00299  -1.70196
   D44       -2.72255  -0.00001   0.00068  -0.00492  -0.00423  -2.72678
   D45       -2.52929  -0.00001   0.00545  -0.00613  -0.00071  -2.53000
   D46        1.68140  -0.00002   0.00561  -0.00624  -0.00064   1.68076
   D47       -0.32931  -0.00002   0.00532  -0.00636  -0.00107  -0.33038
   D48       -0.79419  -0.00001   0.00571  -0.00896  -0.00323  -0.79741
   D49       -2.86669  -0.00002   0.00587  -0.00906  -0.00316  -2.86984
   D50        1.40579  -0.00002   0.00558  -0.00919  -0.00358   1.40220
   D51        2.00202   0.00002   0.00674  -0.00375   0.00296   2.00499
   D52       -0.07048   0.00001   0.00690  -0.00386   0.00304  -0.06744
   D53       -2.08119   0.00001   0.00661  -0.00399   0.00261  -2.07858
   D54        0.24403   0.00002   0.00651  -0.00215   0.00433   0.24836
   D55       -1.82847   0.00001   0.00667  -0.00226   0.00440  -1.82407
   D56        2.44400   0.00001   0.00638  -0.00239   0.00397   2.44798
   D57        1.62457   0.00002  -0.00284   0.00533   0.00245   1.62701
   D58        2.78604  -0.00006  -0.00760   0.00204  -0.00564   2.78040
   D59       -1.75833   0.00003  -0.00491   0.00407  -0.00085  -1.75918
   D60       -0.11636   0.00000  -0.00406   0.00343  -0.00061  -0.11697
   D61        1.24263   0.00002   0.00538   0.00255   0.00792   1.25055
   D62       -2.92017   0.00006   0.00473   0.00216   0.00689  -2.91328
   D63       -0.83695   0.00002   0.00526   0.00228   0.00754  -0.82941
   D64       -1.87738   0.00000   0.00544   0.00266   0.00811  -1.86926
   D65        0.24301   0.00003   0.00478   0.00227   0.00708   0.25009
   D66        2.32623   0.00000   0.00531   0.00239   0.00773   2.33396
   D67       -3.11061  -0.00005   0.00014  -0.00047  -0.00032  -3.11092
   D68        0.00932  -0.00002   0.00008  -0.00058  -0.00051   0.00881
   D69       -0.04333  -0.00002   0.00064  -0.00416  -0.00354  -0.04688
   D70        3.12161  -0.00005   0.00070  -0.00404  -0.00334   3.11827
   D71       -3.08845   0.00000  -0.00067   0.00144   0.00079  -3.08767
   D72        1.09829  -0.00001  -0.00067   0.00147   0.00080   1.09910
   D73       -1.01067   0.00001  -0.00077   0.00172   0.00096  -1.00971
   D74        1.11683   0.00000   0.00042   0.00170   0.00211   1.11894
   D75       -0.97961   0.00000   0.00041   0.00172   0.00213  -0.97748
   D76       -3.08857   0.00002   0.00031   0.00197   0.00228  -3.08629
   D77       -1.02573  -0.00001  -0.00016   0.00156   0.00141  -1.02432
   D78       -3.12217  -0.00001  -0.00016   0.00159   0.00143  -3.12074
   D79        1.05206   0.00001  -0.00026   0.00184   0.00158   1.05364
   D80       -0.30990  -0.00004  -0.00757   0.00096  -0.00658  -0.31648
   D81        1.68733   0.00000  -0.00768   0.00115  -0.00652   1.68081
   D82       -2.55467   0.00000  -0.00809   0.00170  -0.00638  -2.56105
   D83        1.79390  -0.00007  -0.00841   0.00023  -0.00817   1.78574
   D84       -2.49206  -0.00003  -0.00852   0.00042  -0.00810  -2.50016
   D85       -0.45087  -0.00003  -0.00893   0.00097  -0.00796  -0.45883
   D86       -2.36025  -0.00003  -0.00814   0.00065  -0.00748  -2.36773
   D87       -0.36302   0.00001  -0.00826   0.00085  -0.00742  -0.37044
   D88        1.67816   0.00001  -0.00867   0.00139  -0.00727   1.67089
         Item               Value     Threshold  Converged?
 Maximum Force            0.000548     0.000450     NO 
 RMS     Force            0.000084     0.000300     YES
 Maximum Displacement     0.053271     0.001800     NO 
 RMS     Displacement     0.011062     0.001200     NO 
 Predicted change in Energy=-8.548544D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:49:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.654343   -0.356948   -1.143436
      2          6           0       -2.857016    0.774490   -0.154906
      3          6           0       -4.106127    0.619638    0.706725
      4          1           0       -4.166442    1.460376    1.388668
      5          1           0       -4.073410   -0.299046    1.284470
      6          1           0       -5.015589    0.624651    0.115039
      7          7           0       -1.629179    0.894689    0.647779
      8          1           0       -2.947885    1.671310   -0.764216
      9          1           0       -1.409379    1.869561    0.787828
     10          1           0       -1.774310    0.500191    1.568062
     11          8           0       -3.645726   -0.755156   -1.887277
     12          1           0       -4.469295   -0.290093   -1.724490
     13          8           0       -1.567612   -0.891166   -1.291459
     14         29           0       -0.083484   -0.211567   -0.135093
     15         17           0       -0.021986   -1.996533    1.538008
     16          6           0        2.387171   -0.329202   -1.382136
     17          6           0        2.663038    0.777718   -0.397736
     18          6           0        2.775858    2.110660   -1.132810
     19          1           0        3.028326    2.891176   -0.422887
     20          1           0        1.838503    2.365226   -1.618366
     21          1           0        3.558460    2.063463   -1.880708
     22          7           0        1.556396    0.790010    0.573315
     23          1           0        3.604550    0.557301    0.095313
     24          1           0        1.808269    0.268877    1.402544
     25          1           0        1.375273    1.735188    0.877770
     26          8           0        3.394174   -0.643819   -2.140515
     27          1           0        3.154438   -1.335841   -2.767102
     28          8           0        1.295079   -0.869225   -1.473424
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516054   0.000000
     3  C    2.546466   1.525341   0.000000
     4  H    3.464197   2.137208   1.084216   0.000000
     5  H    2.812797   2.168847   1.085744   1.764958   0.000000
     6  H    2.850048   2.180541   1.085006   1.744024   1.763090
     7  N    2.413713   1.471847   2.492869   2.703076   2.793679
     8  H    2.084179   1.088026   2.147371   2.482798   3.057159
     9  H    3.199540   2.045380   2.973438   2.851287   3.470817
    10  H    2.976805   2.053317   2.488682   2.583879   2.450523
    11  O    1.301810   2.441923   2.971678   3.988927   3.232789
    12  H    1.906867   2.489252   2.621127   3.584357   3.034904
    13  O    1.219953   2.393476   3.566417   4.412114   3.642120
    14  Cu   2.765359   2.943667   4.192995   4.667738   4.235837
    15  Cl   4.099718   4.310676   4.920934   5.398985   4.399975
    16  C    5.047239   5.497793   6.886694   7.336878   6.989335
    17  C    5.487994   5.525393   6.860496   7.092182   7.026305
    18  C    5.964586   5.871193   7.277963   7.414597   7.652607
    19  H    6.585001   6.260146   7.572076   7.556031   7.970398
    20  H    5.274605   5.169144   6.617533   6.776457   7.104612
    21  H    6.708270   6.767434   8.217380   8.409913   8.593325
    22  N    4.689677   4.473114   5.666656   5.819369   5.778105
    23  H    6.445471   6.470055   7.735131   7.929478   7.816552
    24  H    5.175768   4.944307   5.965507   6.092374   5.910213
    25  H    4.969921   4.461124   5.596378   5.571996   5.830236
    26  O    6.136858   6.710561   8.121430   8.604980   8.222785
    27  H    6.110357   6.885829   8.282944   8.870430   8.350566
    28  O    3.996155   4.656198   6.011887   6.591420   6.062322
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438678   0.000000
     8  H    2.478706   2.082272   0.000000
     9  H    3.873912   1.009109   2.194344   0.000000
    10  H    3.554244   1.011738   2.861524   1.617750   0.000000
    11  O    2.790996   3.635239   2.763328   4.364238   4.125222
    12  H    2.125809   3.885567   2.661562   4.509871   4.327631
    13  O    4.020508   2.636990   2.957942   3.459781   3.186763
    14  Cu   5.008741   2.055690   3.485084   2.634553   2.503243
    15  Cl   5.816487   3.425601   5.226298   4.175442   3.050438
    16  C    7.612636   4.663640   5.731204   4.894598   5.168122
    17  C    7.697251   4.419265   5.693441   4.379755   4.861218
    18  C    8.029445   4.904430   5.752401   4.611202   5.531036
    19  H    8.374429   5.179251   6.108984   4.711980   5.722413
    20  H    7.280993   4.395760   4.911273   4.072369   5.165666
    21  H    8.920061   5.888198   6.613083   5.642526   6.540358
    22  N    6.590018   3.188164   4.780610   3.163426   3.488140
    23  H    8.620424   5.273610   6.701806   5.228870   5.577131
    24  H    6.953364   3.574543   5.411346   3.646000   3.593852
    25  H    6.531322   3.128269   4.624921   2.789342   3.452767
    26  O    8.798901   5.947745   6.890264   6.161688   6.463400
    27  H    8.882545   6.286467   7.091745   6.613663   6.815953
    28  O    6.676781   4.020222   4.996002   4.464112   4.532890
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959712   0.000000
    13  O    2.166116   2.994757   0.000000
    14  Cu   4.006895   4.665585   2.000418   0.000000
    15  Cl   5.138588   5.773594   3.408325   2.447275   0.000000
    16  C    6.068975   6.865119   3.995539   2.770035   4.136577
    17  C    6.661001   7.332848   4.634901   2.931049   4.318903
    18  C    7.072402   7.655451   5.282221   3.816283   5.641829
    19  H    7.744879   8.247967   6.015245   4.403772   6.085985
    20  H    6.315526   6.844727   4.723618   3.540338   5.696407
    21  H    7.735952   8.367106   5.945894   4.635374   6.402404
    22  N    5.958534   6.538767   4.007887   2.047976   3.344659
    23  H    7.630184   8.319659   5.547292   3.774366   4.664247
    24  H    6.451172   7.035523   4.472127   2.484730   2.915522
    25  H    6.249619   6.710625   4.501540   2.635094   4.039058
    26  O    7.045334   7.882407   5.039980   4.037657   5.199185
    27  H    6.881389   7.765431   4.967193   4.321528   5.390747
    28  O    4.959420   5.798830   2.868552   2.030784   3.474796
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506790   0.000000
    18  C    2.483177   1.526368   0.000000
    19  H    3.420829   2.144942   1.084867   0.000000
    20  H    2.759852   2.165636   1.085911   1.766769   0.000000
    21  H    2.710228   2.157343   1.083534   1.758236   1.765824
    22  N    2.401377   1.472327   2.478320   2.752072   2.713735
    23  H    2.109681   1.085415   2.146612   2.459174   3.053557
    24  H    2.906418   2.056831   3.279697   3.420116   3.677158
    25  H    3.223790   2.049879   2.478921   2.400126   2.615765
    26  O    1.299299   2.364870   2.997489   3.947187   3.427405
    27  H    1.876206   3.212865   3.833093   4.835175   4.092575
    28  O    1.221730   2.396004   3.344913   4.271814   3.282985
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413528   0.000000
    23  H    2.485017   2.116028   0.000000
    24  H    4.130793   1.011256   2.240238   0.000000
    25  H    3.533168   1.009386   2.639949   1.616459   0.000000
    26  O    2.724678   3.577453   2.546739   3.987653   4.341162
    27  H    3.536127   4.269820   3.461215   4.666180   5.087410
    28  O    3.726853   2.647733   3.135215   3.135256   3.509632
                   26         27         28
    26  O    0.000000
    27  H    0.963835   0.000000
    28  O    2.214051   2.312693   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.58D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.363732   -0.875808    0.744259
      2          6           0       -2.634700   -0.762713   -0.743089
      3          6           0       -3.994845   -0.156935   -1.074307
      4          1           0       -4.099799   -0.102440   -2.152054
      5          1           0       -4.090695    0.842691   -0.661510
      6          1           0       -4.814918   -0.764183   -0.705569
      7          7           0       -1.521069   -0.013076   -1.346584
      8          1           0       -2.593351   -1.783318   -1.117864
      9          1           0       -1.268697   -0.432217   -2.229154
     10          1           0       -1.810013    0.934247   -1.553232
     11          8           0       -3.266636   -1.384200    1.532301
     12          1           0       -4.077721   -1.638179    1.086562
     13          8           0       -1.298065   -0.532838    1.229039
     14         29           0        0.052455    0.214481   -0.043471
     15         17           0       -0.209778    2.599177    0.439864
     16          6           0        2.657958   -0.371286    0.692277
     17          6           0        2.859662   -0.179726   -0.788614
     18          6           0        3.143465   -1.524472   -1.452627
     19          1           0        3.340903   -1.368504   -2.507913
     20          1           0        2.295288   -2.194390   -1.347709
     21          1           0        4.015634   -1.988068   -1.007155
     22          7           0        1.634989    0.437682   -1.324085
     23          1           0        3.712827    0.477090   -0.925828
     24          1           0        1.744097    1.440998   -1.388047
     25          1           0        1.466966    0.111236   -2.264331
     26          8           0        3.738825   -0.657205    1.354211
     27          1           0        3.547665   -0.795448    2.288729
     28          8           0        1.559945   -0.287265    1.221364
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8050582      0.3159198      0.3010711
 Leave Link  202 at Thu Jul  1 12:49:24 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.1358622077 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    298.268 Ang**2
 GePol: Cavity volume                                =    306.054 Ang**3
 Leave Link  301 at Thu Jul  1 12:49:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:49:25 2021, MaxMem=  4294967296 cpu:        16.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:49:25 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999959   -0.009085   -0.000490    0.000106 Ang=  -1.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04918568108    
 Leave Link  401 at Thu Jul  1 12:49:29 2021, MaxMem=  4294967296 cpu:        50.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2189.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1811    178.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2189.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.48D-12 for   1799   1797.
 E= -2747.58872347977    
 DIIS: error= 7.19D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58872347977     IErMin= 1 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 1.44D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=3.87D-04 MaxDP=5.31D-02              OVMax= 3.05D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.28D-04    CP:  1.00D+00
 E= -2747.58899131574     Delta-E=       -0.000267835971 Rises=F Damp=F
 DIIS: error= 5.73D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58899131574     IErMin= 2 ErrMin= 5.73D-05
 ErrMax= 5.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.44D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-01 0.106D+01
 Coeff:     -0.557D-01 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=6.38D-03 DE=-2.68D-04 OVMax= 9.59D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  1.00D+00  1.08D+00
 E= -2747.58900214327     Delta-E=       -0.000010827534 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900214327     IErMin= 3 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.87D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-01 0.684D-01 0.944D+00
 Coeff:     -0.121D-01 0.684D-01 0.944D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=3.02D-03 DE=-1.08D-05 OVMax= 3.35D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  1.00D+00  1.07D+00  9.92D-01
 E= -2747.58900270513     Delta-E=       -0.000000561859 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58900270513     IErMin= 3 ErrMin= 1.83D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-03-0.105D+00 0.519D+00 0.585D+00
 Coeff:      0.709D-03-0.105D+00 0.519D+00 0.585D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.87D-03 DE=-5.62D-07 OVMax= 1.28D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.87D-06    CP:  1.00D+00  1.07D+00  1.12D+00  6.83D-01
 E= -2747.58900306956     Delta-E=       -0.000000364422 Rises=F Damp=F
 DIIS: error= 7.95D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900306956     IErMin= 5 ErrMin= 7.95D-06
 ErrMax= 7.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.923D-03-0.424D-01 0.136D+00 0.206D+00 0.700D+00
 Coeff:      0.923D-03-0.424D-01 0.136D+00 0.206D+00 0.700D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.54D-06 MaxDP=9.66D-04 DE=-3.64D-07 OVMax= 8.58D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.86D-06    CP:  1.00D+00  1.07D+00  1.11D+00  7.80D-01  8.86D-01
 E= -2747.58900312237     Delta-E=       -0.000000052817 Rises=F Damp=F
 DIIS: error= 7.99D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58900312237     IErMin= 5 ErrMin= 7.95D-06
 ErrMax= 7.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 8.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03 0.122D-01-0.919D-01-0.817D-01 0.289D+00 0.872D+00
 Coeff:      0.183D-03 0.122D-01-0.919D-01-0.817D-01 0.289D+00 0.872D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=3.28D-04 DE=-5.28D-08 OVMax= 1.24D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.00D+00  1.07D+00  1.13D+00  7.78D-01  1.27D+00
                    CP:  1.28D+00
 E= -2747.58900317582     Delta-E=       -0.000000053448 Rises=F Damp=F
 DIIS: error= 7.03D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58900317582     IErMin= 7 ErrMin= 7.03D-06
 ErrMax= 7.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 3.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-03 0.167D-01-0.683D-01-0.870D-01-0.127D+00 0.313D+00
 Coeff-Com:  0.953D+00
 Coeff:     -0.213D-03 0.167D-01-0.683D-01-0.870D-01-0.127D+00 0.313D+00
 Coeff:      0.953D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=3.61D-04 DE=-5.34D-08 OVMax= 1.32D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.00D+00  1.07D+00  1.13D+00  8.31D-01  1.49D+00
                    CP:  1.99D+00  1.51D+00
 E= -2747.58900322457     Delta-E=       -0.000000048753 Rises=F Damp=F
 DIIS: error= 6.46D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58900322457     IErMin= 8 ErrMin= 6.46D-06
 ErrMax= 6.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-03-0.411D-02 0.443D-01 0.343D-01-0.214D+00-0.485D+00
 Coeff-Com:  0.166D+00 0.146D+01
 Coeff:     -0.162D-03-0.411D-02 0.443D-01 0.343D-01-0.214D+00-0.485D+00
 Coeff:      0.166D+00 0.146D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=5.79D-04 DE=-4.88D-08 OVMax= 2.16D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.23D-07    CP:  1.00D+00  1.07D+00  1.15D+00  8.42D-01  1.89D+00
                    CP:  2.85D+00  2.96D+00  2.09D+00
 E= -2747.58900329282     Delta-E=       -0.000000068240 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58900329282     IErMin= 9 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-03-0.330D-01 0.156D+00 0.180D+00 0.359D-01-0.950D+00
 Coeff-Com: -0.154D+01 0.123D+01 0.193D+01
 Coeff:      0.245D-03-0.330D-01 0.156D+00 0.180D+00 0.359D-01-0.950D+00
 Coeff:     -0.154D+01 0.123D+01 0.193D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.42D-03 DE=-6.82D-08 OVMax= 5.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.76D-06    CP:  1.00D+00  1.07D+00  1.18D+00  9.21D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00
 E= -2747.58900340212     Delta-E=       -0.000000109306 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58900340212     IErMin=10 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-03-0.156D-01 0.573D-01 0.762D-01 0.148D+00-0.205D+00
 Coeff-Com: -0.936D+00-0.212D+00 0.103D+01 0.106D+01
 Coeff:      0.232D-03-0.156D-01 0.573D-01 0.762D-01 0.148D+00-0.205D+00
 Coeff:     -0.936D+00-0.212D+00 0.103D+01 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.96D-06 MaxDP=9.35D-04 DE=-1.09D-07 OVMax= 3.49D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-06    CP:  1.00D+00  1.07D+00  1.20D+00  9.66D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2747.58900343062     Delta-E=       -0.000000028503 Rises=F Damp=F
 DIIS: error= 6.11D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58900343062     IErMin=11 ErrMin= 6.11D-07
 ErrMax= 6.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 4.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-05 0.333D-02-0.198D-01-0.203D-01 0.266D-01 0.157D+00
 Coeff-Com:  0.107D+00-0.313D+00-0.175D+00 0.259D+00 0.974D+00
 Coeff:      0.437D-05 0.333D-02-0.198D-01-0.203D-01 0.266D-01 0.157D+00
 Coeff:      0.107D+00-0.313D+00-0.175D+00 0.259D+00 0.974D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.31D-04 DE=-2.85D-08 OVMax= 8.68D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.07D+00  1.21D+00  9.88D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.40D+00
 E= -2747.58900343262     Delta-E=       -0.000000001998 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58900343262     IErMin=12 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 5.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.232D-02-0.107D-01-0.126D-01-0.329D-02 0.626D-01
 Coeff-Com:  0.112D+00-0.873D-01-0.130D+00-0.441D-02 0.303D+00 0.768D+00
 Coeff:     -0.175D-04 0.232D-02-0.107D-01-0.126D-01-0.329D-02 0.626D-01
 Coeff:      0.112D+00-0.873D-01-0.130D+00-0.441D-02 0.303D+00 0.768D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=2.66D-05 DE=-2.00D-09 OVMax= 1.21D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.00D+00  1.07D+00  1.21D+00  9.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.44D+00  1.17D+00
 E= -2747.58900343276     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58900343276     IErMin=13 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-06-0.203D-02 0.119D-01 0.120D-01-0.141D-01-0.934D-01
 Coeff-Com: -0.650D-01 0.171D+00 0.116D+00-0.143D+00-0.561D+00-0.703D-01
 Coeff-Com:  0.164D+01
 Coeff:     -0.887D-06-0.203D-02 0.119D-01 0.120D-01-0.141D-01-0.934D-01
 Coeff:     -0.650D-01 0.171D+00 0.116D+00-0.143D+00-0.561D+00-0.703D-01
 Coeff:      0.164D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.04D-07 MaxDP=3.04D-05 DE=-1.40D-10 OVMax= 1.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.61D-08    CP:  1.00D+00  1.07D+00  1.21D+00  9.96D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.49D+00  1.49D+00  2.17D+00
 E= -2747.58900343337     Delta-E=       -0.000000000607 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58900343337     IErMin=14 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-11 BMatP= 1.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-04-0.328D-02 0.157D-01 0.181D-01-0.267D-03-0.922D-01
 Coeff-Com: -0.153D+00 0.147D+00 0.180D+00-0.307D-01-0.513D+00-0.909D+00
 Coeff-Com:  0.463D+00 0.188D+01
 Coeff:      0.202D-04-0.328D-02 0.157D-01 0.181D-01-0.267D-03-0.922D-01
 Coeff:     -0.153D+00 0.147D+00 0.180D+00-0.307D-01-0.513D+00-0.909D+00
 Coeff:      0.463D+00 0.188D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=5.55D-05 DE=-6.07D-10 OVMax= 2.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.00D+00  1.07D+00  1.21D+00  1.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.58D+00  2.04D+00  3.00D+00  3.00D+00
 E= -2747.58900343377     Delta-E=       -0.000000000406 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58900343377     IErMin=15 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 8.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.740D-03 0.222D-02 0.365D-02 0.868D-02 0.178D-02
 Coeff-Com: -0.543D-01-0.165D-01 0.412D-01 0.686D-01 0.267D-01-0.496D+00
 Coeff-Com: -0.710D+00 0.110D+01 0.102D+01
 Coeff:      0.127D-04-0.740D-03 0.222D-02 0.365D-02 0.868D-02 0.178D-02
 Coeff:     -0.543D-01-0.165D-01 0.412D-01 0.686D-01 0.267D-01-0.496D+00
 Coeff:     -0.710D+00 0.110D+01 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.88D-07 MaxDP=4.15D-05 DE=-4.06D-10 OVMax= 2.06D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.07D+00  1.21D+00  1.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.64D+00  2.39D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58900343401     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 5.48D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58900343401     IErMin=16 ErrMin= 5.48D-08
 ErrMax= 5.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 3.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-05 0.956D-03-0.511D-02-0.539D-02 0.397D-02 0.358D-01
 Coeff-Com:  0.358D-01-0.650D-01-0.497D-01 0.410D-01 0.210D+00 0.128D+00
 Coeff-Com: -0.481D+00-0.243D+00 0.430D+00 0.964D+00
 Coeff:     -0.230D-05 0.956D-03-0.511D-02-0.539D-02 0.397D-02 0.358D-01
 Coeff:      0.358D-01-0.650D-01-0.497D-01 0.410D-01 0.210D+00 0.128D+00
 Coeff:     -0.481D+00-0.243D+00 0.430D+00 0.964D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-07 MaxDP=2.04D-05 DE=-2.36D-10 OVMax= 9.34D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.66D+00  2.52D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.43D+00
 E= -2747.58900343398     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58900343401     IErMin=17 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-05 0.376D-03-0.177D-02-0.201D-02-0.383D-03 0.101D-01
 Coeff-Com:  0.169D-01-0.148D-01-0.203D-01 0.224D-02 0.546D-01 0.105D+00
 Coeff-Com: -0.323D-01-0.227D+00-0.208D-01 0.273D+00 0.857D+00
 Coeff:     -0.248D-05 0.376D-03-0.177D-02-0.201D-02-0.383D-03 0.101D-01
 Coeff:      0.169D-01-0.148D-01-0.203D-01 0.224D-02 0.546D-01 0.105D+00
 Coeff:     -0.323D-01-0.227D+00-0.208D-01 0.273D+00 0.857D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=3.77D-06 DE= 3.09D-11 OVMax= 1.46D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.07D+00  1.21D+00  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.66D+00  2.55D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.48D+00  9.61D-01
 E= -2747.58900343400     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.91D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58900343401     IErMin=18 ErrMin= 6.91D-09
 ErrMax= 6.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.769D-07-0.147D-03 0.823D-03 0.862D-03-0.108D-02-0.598D-02
 Coeff-Com: -0.525D-02 0.125D-01 0.705D-02-0.885D-02-0.374D-01-0.102D-01
 Coeff-Com:  0.104D+00 0.139D-01-0.101D+00-0.171D+00 0.160D+00 0.104D+01
 Coeff:      0.769D-07-0.147D-03 0.823D-03 0.862D-03-0.108D-02-0.598D-02
 Coeff:     -0.525D-02 0.125D-01 0.705D-02-0.885D-02-0.374D-01-0.102D-01
 Coeff:      0.104D+00 0.139D-01-0.101D+00-0.171D+00 0.160D+00 0.104D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.60D-06 DE=-2.55D-11 OVMax= 3.88D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.71D-09    CP:  1.00D+00  1.07D+00  1.21D+00  1.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.66D+00  2.56D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.50D+00  1.04D+00  1.35D+00
 E= -2747.58900343399     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 6.26D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58900343401     IErMin=19 ErrMin= 6.26D-09
 ErrMax= 6.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 1.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-06-0.960D-04 0.491D-03 0.532D-03-0.253D-03-0.319D-02
 Coeff-Com: -0.379D-02 0.563D-02 0.494D-02-0.300D-02-0.187D-01-0.174D-01
 Coeff-Com:  0.361D-01 0.349D-01-0.290D-01-0.888D-01-0.664D-01 0.324D+00
 Coeff-Com:  0.824D+00
 Coeff:      0.354D-06-0.960D-04 0.491D-03 0.532D-03-0.253D-03-0.319D-02
 Coeff:     -0.379D-02 0.563D-02 0.494D-02-0.300D-02-0.187D-01-0.174D-01
 Coeff:      0.361D-01 0.349D-01-0.290D-01-0.888D-01-0.664D-01 0.324D+00
 Coeff:      0.824D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=6.68D-07 DE= 1.64D-11 OVMax= 1.65D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58900343     A.U. after   19 cycles
            NFock= 19  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154643176D+03 PE=-9.643223013188D+03 EE= 2.588343504370D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:52:19 2021, MaxMem=  4294967296 cpu:      2691.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15022937D+03


 **** Warning!!: The largest beta MO coefficient is  0.14963525D+03

 Leave Link  801 at Thu Jul  1 12:52:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:52:21 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:52:21 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:56:42 2021, MaxMem=  4294967296 cpu:      4144.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.97D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.35D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 7.44D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 3.64D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-05 8.18D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.14D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.63D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.54D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.53D-13 1.87D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-15 4.00D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.25D-14 1.30D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 13:14:22 2021, MaxMem=  4294967296 cpu:     16901.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Thu Jul  1 13:14:33 2021, MaxMem=  4294967296 cpu:       164.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 13:14:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 13:18:04 2021, MaxMem=  4294967296 cpu:      3356.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.75453738D-01-4.45158564D+00-4.05599237D+00
 Polarizability= 1.77241858D+02 1.46341149D+00 1.41917072D+02
                 9.96284096D-01 1.51644215D-01 1.46899688D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000050642   -0.000129115   -0.000019328
      2        6           0.000012899    0.000099654    0.000096761
      3        6          -0.000007802   -0.000019968    0.000060890
      4        1           0.000004151    0.000008564    0.000001378
      5        1           0.000048205   -0.000029345   -0.000028955
      6        1          -0.000021286    0.000069675   -0.000008235
      7        7           0.000031208    0.000068873   -0.000002384
      8        1          -0.000010343    0.000018871   -0.000004149
      9        1          -0.000017587    0.000002677   -0.000001954
     10        1           0.000015335    0.000005867    0.000001597
     11        8           0.000000424   -0.000029545   -0.000023722
     12        1           0.000006320   -0.000098603   -0.000076479
     13        8           0.000034730   -0.000018604    0.000010619
     14       29          -0.000014132    0.000042858   -0.000009945
     15       17          -0.000017911   -0.000054005   -0.000008793
     16        6           0.000011751   -0.000086167    0.000021297
     17        6           0.000001713    0.000017832   -0.000024070
     18        6           0.000006612    0.000001676    0.000014860
     19        1           0.000000451    0.000003790    0.000024816
     20        1          -0.000012560    0.000012116    0.000003988
     21        1          -0.000002487    0.000014254    0.000005765
     22        7          -0.000034368    0.000038002   -0.000022166
     23        1           0.000005556   -0.000003762    0.000000029
     24        1          -0.000002377    0.000002916    0.000000669
     25        1           0.000003377    0.000012498    0.000003066
     26        8          -0.000009556    0.000014279   -0.000019327
     27        1           0.000001955    0.000040197   -0.000004226
     28        8           0.000016365   -0.000005485    0.000007999
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000129115 RMS     0.000034518
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 13:18:04 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000284401 RMS     0.000043718
 Search for a local minimum.
 Step number   7 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43718D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.67D-05 DEPred=-8.55D-06 R= 1.95D+00
 TightC=F SS=  1.41D+00  RLast= 6.34D-02 DXNew= 1.4270D+00 1.9023D-01
 Trust test= 1.95D+00 RLast= 6.34D-02 DXMaxT set to 8.49D-01
 ITU=  1  0  0  0  1  1  0
     Eigenvalues ---    0.00054   0.00131   0.00178   0.00255   0.00287
     Eigenvalues ---    0.00308   0.00334   0.00389   0.00929   0.01132
     Eigenvalues ---    0.01215   0.01290   0.01744   0.01796   0.01972
     Eigenvalues ---    0.02749   0.02960   0.03160   0.03538   0.03616
     Eigenvalues ---    0.04160   0.04341   0.04490   0.04650   0.04764
     Eigenvalues ---    0.04799   0.04837   0.04888   0.04942   0.05039
     Eigenvalues ---    0.05336   0.05436   0.05605   0.05803   0.06502
     Eigenvalues ---    0.07740   0.08184   0.09327   0.09923   0.12146
     Eigenvalues ---    0.13020   0.13302   0.13393   0.13766   0.15629
     Eigenvalues ---    0.15965   0.16329   0.17150   0.17459   0.17850
     Eigenvalues ---    0.20760   0.21389   0.23861   0.25312   0.28898
     Eigenvalues ---    0.30345   0.31122   0.31827   0.33547   0.34005
     Eigenvalues ---    0.36148   0.36229   0.36239   0.36440   0.36465
     Eigenvalues ---    0.36544   0.37110   0.37153   0.47099   0.47324
     Eigenvalues ---    0.48034   0.48083   0.51201   0.51714   0.55199
     Eigenvalues ---    0.55806   0.80929   0.83084
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-9.93552448D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.2258892179D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.71823    0.31309   -0.02599   -0.00534
 Iteration  1 RMS(Cart)=  0.00310434 RMS(Int)=  0.00000505
 Iteration  2 RMS(Cart)=  0.00000565 RMS(Int)=  0.00000288
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000288
 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86493   0.00025   0.00036   0.00010   0.00046   2.86538
    R2        2.46006   0.00009   0.00001  -0.00002   0.00000   2.46006
    R3        2.30538   0.00000   0.00005  -0.00001   0.00003   2.30541
    R4        2.88248  -0.00001  -0.00009   0.00017   0.00008   2.88256
    R5        2.78139   0.00002   0.00004   0.00007   0.00011   2.78150
    R6        2.05607   0.00002   0.00003  -0.00002   0.00001   2.05608
    R7        2.04887   0.00001   0.00002   0.00003   0.00004   2.04892
    R8        2.05176   0.00001  -0.00001   0.00001   0.00000   2.05176
    R9        2.05036   0.00002   0.00003   0.00006   0.00009   2.05045
   R10        1.90694   0.00000   0.00000  -0.00001  -0.00001   1.90693
   R11        1.91191   0.00000   0.00000  -0.00001  -0.00001   1.91190
   R12        3.88469   0.00001  -0.00004   0.00078   0.00074   3.88544
   R13        1.81359  -0.00006  -0.00001  -0.00008  -0.00009   1.81350
   R14        3.78024  -0.00003  -0.00025  -0.00081  -0.00105   3.77919
   R15        4.62468   0.00003  -0.00014  -0.00018  -0.00032   4.62435
   R16        3.87011  -0.00003  -0.00016  -0.00061  -0.00077   3.86934
   R17        3.83762   0.00001   0.00041   0.00077   0.00118   3.83881
   R18        2.84742   0.00005   0.00002   0.00004   0.00007   2.84749
   R19        2.45532  -0.00001   0.00003   0.00004   0.00007   2.45539
   R20        2.30874   0.00001  -0.00005  -0.00005  -0.00010   2.30864
   R21        2.88442  -0.00001  -0.00003  -0.00004  -0.00007   2.88435
   R22        2.78229  -0.00001   0.00008   0.00004   0.00012   2.78241
   R23        2.05114   0.00001   0.00002   0.00003   0.00005   2.05119
   R24        2.05010   0.00002  -0.00001   0.00004   0.00003   2.05013
   R25        2.05207   0.00001   0.00004   0.00000   0.00004   2.05211
   R26        2.04758   0.00000  -0.00002  -0.00001  -0.00002   2.04756
   R27        1.91100   0.00000   0.00000   0.00000   0.00000   1.91099
   R28        1.90746   0.00001   0.00003  -0.00001   0.00002   1.90748
   R29        1.82138  -0.00002  -0.00002  -0.00002  -0.00004   1.82134
    A1        2.09330   0.00028   0.00047   0.00007   0.00054   2.09384
    A2        2.12352  -0.00009  -0.00027   0.00013  -0.00014   2.12338
    A3        2.06588  -0.00019  -0.00020  -0.00020  -0.00040   2.06548
    A4        1.98453   0.00006   0.00025  -0.00019   0.00006   1.98459
    A5        1.88076  -0.00002  -0.00009  -0.00001  -0.00010   1.88066
    A6        1.83502   0.00001  -0.00017   0.00033   0.00017   1.83519
    A7        1.96424  -0.00006   0.00012  -0.00021  -0.00009   1.96415
    A8        1.90882  -0.00001  -0.00003   0.00001  -0.00002   1.90881
    A9        1.88364   0.00002  -0.00012   0.00012   0.00000   1.88364
   A10        1.89877  -0.00001  -0.00006  -0.00017  -0.00023   1.89854
   A11        1.94100  -0.00007   0.00005  -0.00025  -0.00021   1.94079
   A12        1.95832   0.00001  -0.00024   0.00026   0.00001   1.95834
   A13        1.89981   0.00004   0.00005   0.00007   0.00012   1.89993
   A14        1.86794  -0.00002  -0.00019   0.00013  -0.00007   1.86787
   A15        1.89584   0.00005   0.00040  -0.00002   0.00038   1.89622
   A16        1.91377   0.00001  -0.00004   0.00001  -0.00003   1.91373
   A17        1.92256  -0.00002   0.00000  -0.00003  -0.00004   1.92252
   A18        1.95586   0.00002  -0.00018   0.00005  -0.00012   1.95574
   A19        1.85636   0.00000  -0.00008  -0.00005  -0.00013   1.85623
   A20        1.99211  -0.00001  -0.00002  -0.00006  -0.00008   1.99203
   A21        1.81773   0.00000   0.00035   0.00007   0.00042   1.81815
   A22        1.99146   0.00018   0.00049   0.00001   0.00050   1.99196
   A23        2.02861   0.00008   0.00010   0.00033   0.00044   2.02905
   A24        1.41529   0.00001   0.00007  -0.00006  -0.00001   1.41528
   A25        1.72242   0.00003   0.00124   0.00126   0.00250   1.72492
   A26        1.77947  -0.00002  -0.00033   0.00040   0.00006   1.77954
   A27        2.78096  -0.00003  -0.00133  -0.00189  -0.00322   2.77773
   A28        1.73762  -0.00005  -0.00153  -0.00030  -0.00183   1.73579
   A29        2.85841   0.00004   0.00114   0.00015   0.00129   2.85971
   A30        1.58345  -0.00001   0.00022  -0.00061  -0.00037   1.58308
   A31        1.67106   0.00001   0.00034  -0.00009   0.00025   1.67131
   A32        1.76938   0.00000   0.00013   0.00056   0.00069   1.77007
   A33        1.41292   0.00003   0.00004  -0.00008  -0.00003   1.41288
   A34        2.00128  -0.00001  -0.00014  -0.00007  -0.00021   2.00108
   A35        2.13789   0.00000   0.00013   0.00004   0.00017   2.13807
   A36        2.14379   0.00001   0.00001   0.00003   0.00003   2.14383
   A37        1.91818   0.00006   0.00018   0.00045   0.00063   1.91881
   A38        1.87486   0.00001   0.00021   0.00003   0.00024   1.87511
   A39        1.88220  -0.00002  -0.00023  -0.00020  -0.00043   1.88177
   A40        1.94538  -0.00007   0.00000  -0.00008  -0.00009   1.94530
   A41        1.90920  -0.00001  -0.00003  -0.00010  -0.00013   1.90907
   A42        1.93273   0.00003  -0.00014  -0.00008  -0.00022   1.93250
   A43        1.90747  -0.00004  -0.00010  -0.00008  -0.00018   1.90729
   A44        1.93505   0.00001   0.00004  -0.00001   0.00003   1.93508
   A45        1.92597   0.00002   0.00003   0.00007   0.00010   1.92607
   A46        1.90162   0.00001   0.00003  -0.00003   0.00000   1.90162
   A47        1.89119   0.00001   0.00002   0.00003   0.00004   1.89123
   A48        1.90185   0.00000  -0.00003   0.00003   0.00000   1.90185
   A49        1.94941  -0.00001   0.00035   0.00013   0.00047   1.94988
   A50        1.80396  -0.00002  -0.00006   0.00003  -0.00003   1.80393
   A51        2.00270   0.00003  -0.00022  -0.00005  -0.00026   2.00243
   A52        1.92763   0.00001  -0.00006   0.00003  -0.00003   1.92760
   A53        1.91944  -0.00001  -0.00006  -0.00009  -0.00015   1.91929
   A54        1.85450   0.00000   0.00003  -0.00005  -0.00001   1.85449
   A55        1.93963   0.00000  -0.00001  -0.00005  -0.00006   1.93958
   A56        1.99810  -0.00003   0.00002  -0.00021  -0.00020   1.99790
    D1        0.83499   0.00003  -0.00266   0.00386   0.00120   0.83619
    D2        3.02487  -0.00002  -0.00240   0.00344   0.00104   3.02591
    D3       -1.25249   0.00000  -0.00265   0.00373   0.00107  -1.25141
    D4       -2.34080   0.00002  -0.00283   0.00408   0.00125  -2.33956
    D5       -0.15093  -0.00003  -0.00257   0.00366   0.00109  -0.14984
    D6        1.85490  -0.00001  -0.00283   0.00395   0.00112   1.85602
    D7       -0.02589  -0.00001  -0.00033   0.00207   0.00174  -0.02416
    D8       -3.13440   0.00000  -0.00017   0.00185   0.00168  -3.13272
    D9        0.01833   0.00003   0.00186  -0.00306  -0.00120   0.01712
   D10        3.12623   0.00003   0.00170  -0.00284  -0.00114   3.12509
   D11        3.12970  -0.00004  -0.00283   0.00026  -0.00257   3.12713
   D12        1.03743  -0.00003  -0.00288   0.00044  -0.00244   1.03499
   D13       -1.09008  -0.00006  -0.00326   0.00047  -0.00279  -1.09287
   D14        0.98496  -0.00001  -0.00300   0.00059  -0.00241   0.98256
   D15       -1.10731  -0.00001  -0.00305   0.00077  -0.00228  -1.10959
   D16        3.04837  -0.00003  -0.00343   0.00080  -0.00263   3.04574
   D17       -1.10842   0.00001  -0.00291   0.00057  -0.00233  -1.11076
   D18        3.08249   0.00001  -0.00295   0.00075  -0.00221   3.08029
   D19        0.95498  -0.00001  -0.00333   0.00078  -0.00256   0.95243
   D20        2.43095   0.00002   0.00174  -0.00245  -0.00071   2.43024
   D21       -1.81502   0.00001   0.00162  -0.00252  -0.00090  -1.81592
   D22        0.19994   0.00001   0.00194  -0.00242  -0.00048   0.19946
   D23       -1.65035   0.00004   0.00208  -0.00285  -0.00077  -1.65113
   D24        0.38686   0.00003   0.00196  -0.00293  -0.00097   0.38589
   D25        2.40182   0.00003   0.00228  -0.00282  -0.00054   2.40128
   D26        0.45754   0.00000   0.00204  -0.00289  -0.00085   0.45669
   D27        2.49475  -0.00001   0.00192  -0.00296  -0.00105   2.49371
   D28       -1.77347   0.00000   0.00224  -0.00286  -0.00062  -1.77409
   D29       -0.16114   0.00000  -0.00099   0.00095  -0.00004  -0.16118
   D30       -1.87854   0.00005   0.00073   0.00144   0.00217  -1.87637
   D31        2.69757   0.00003   0.00015   0.00117   0.00131   2.69888
   D32        1.02051   0.00003   0.00155   0.00127   0.00282   1.02333
   D33       -2.34976  -0.00002  -0.00076   0.00094   0.00018  -2.34958
   D34        2.21603   0.00004   0.00096   0.00143   0.00239   2.21841
   D35        0.50895   0.00002   0.00037   0.00115   0.00153   0.51048
   D36       -1.16811   0.00001   0.00178   0.00125   0.00303  -1.16507
   D37        1.91668  -0.00001  -0.00088   0.00098   0.00011   1.91678
   D38        0.19928   0.00004   0.00084   0.00147   0.00231   0.20159
   D39       -1.50780   0.00002   0.00026   0.00120   0.00146  -1.50635
   D40        3.09833   0.00001   0.00166   0.00130   0.00296   3.10129
   D41        0.08220  -0.00002  -0.00044   0.00111   0.00067   0.08287
   D42        1.78199   0.00002   0.00105   0.00243   0.00348   1.78547
   D43       -1.70196   0.00000  -0.00008  -0.00020  -0.00029  -1.70225
   D44       -2.72678   0.00001   0.00115   0.00288   0.00403  -2.72275
   D45       -2.53000   0.00002  -0.00022   0.00278   0.00255  -2.52745
   D46        1.68076   0.00002  -0.00029   0.00266   0.00237   1.68313
   D47       -0.33038   0.00002  -0.00019   0.00272   0.00253  -0.32785
   D48       -0.79741   0.00001  -0.00032   0.00407   0.00375  -0.79366
   D49       -2.86984   0.00001  -0.00038   0.00395   0.00357  -2.86627
   D50        1.40220   0.00001  -0.00028   0.00401   0.00373   1.40594
   D51        2.00499  -0.00001  -0.00154   0.00144  -0.00010   2.00489
   D52       -0.06744  -0.00001  -0.00160   0.00132  -0.00028  -0.06772
   D53       -2.07858  -0.00001  -0.00150   0.00138  -0.00012  -2.07870
   D54        0.24836  -0.00001  -0.00162   0.00086  -0.00076   0.24760
   D55       -1.82407   0.00000  -0.00169   0.00075  -0.00094  -1.82501
   D56        2.44798   0.00000  -0.00158   0.00081  -0.00078   2.44720
   D57        1.62701   0.00000  -0.00072  -0.00123  -0.00196   1.62506
   D58        2.78040   0.00003   0.00166  -0.00098   0.00067   2.78107
   D59       -1.75918  -0.00003   0.00014  -0.00139  -0.00124  -1.76043
   D60       -0.11697  -0.00001   0.00048  -0.00158  -0.00109  -0.11807
   D61        1.25055  -0.00001  -0.00245  -0.00139  -0.00384   1.24671
   D62       -2.91328  -0.00005  -0.00221  -0.00121  -0.00342  -2.91671
   D63       -0.82941  -0.00002  -0.00239  -0.00140  -0.00379  -0.83320
   D64       -1.86926   0.00002  -0.00240  -0.00146  -0.00386  -1.87313
   D65        0.25009  -0.00002  -0.00217  -0.00128  -0.00345   0.24664
   D66        2.33396   0.00001  -0.00234  -0.00147  -0.00381   2.33014
   D67       -3.11092   0.00004   0.00022   0.00014   0.00037  -3.11056
   D68        0.00881   0.00001   0.00018   0.00022   0.00039   0.00920
   D69       -0.04688   0.00002   0.00084   0.00204   0.00289  -0.04399
   D70        3.11827   0.00005   0.00090   0.00197   0.00286   3.12113
   D71       -3.08767   0.00000  -0.00028   0.00060   0.00032  -3.08735
   D72        1.09910   0.00001  -0.00028   0.00070   0.00042   1.09951
   D73       -1.00971  -0.00001  -0.00030   0.00062   0.00033  -1.00938
   D74        1.11894  -0.00001  -0.00066   0.00033  -0.00034   1.11860
   D75       -0.97748   0.00000  -0.00067   0.00043  -0.00024  -0.97772
   D76       -3.08629  -0.00001  -0.00068   0.00035  -0.00033  -3.08662
   D77       -1.02432   0.00001  -0.00047   0.00056   0.00009  -1.02423
   D78       -3.12074   0.00002  -0.00047   0.00066   0.00019  -3.12055
   D79        1.05364   0.00000  -0.00048   0.00058   0.00010   1.05374
   D80       -0.31648   0.00002   0.00227  -0.00022   0.00206  -0.31442
   D81        1.68081  -0.00001   0.00237  -0.00008   0.00229   1.68309
   D82       -2.56105   0.00000   0.00234  -0.00018   0.00216  -2.55889
   D83        1.78574   0.00005   0.00263   0.00030   0.00294   1.78867
   D84       -2.50016   0.00003   0.00273   0.00044   0.00316  -2.49700
   D85       -0.45883   0.00003   0.00270   0.00034   0.00304  -0.45580
   D86       -2.36773   0.00002   0.00250   0.00006   0.00256  -2.36517
   D87       -0.37044   0.00000   0.00259   0.00019   0.00279  -0.36765
   D88        1.67089   0.00000   0.00257   0.00009   0.00266   1.67355
         Item               Value     Threshold  Converged?
 Maximum Force            0.000284     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.011573     0.001800     NO 
 RMS     Displacement     0.003106     0.001200     NO 
 Predicted change in Energy=-2.068297D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 13:18:06 2021, MaxMem=  4294967296 cpu:        36.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.654328   -0.360583   -1.141281
      2          6           0       -2.857194    0.773938   -0.155959
      3          6           0       -4.106188    0.621433    0.706337
      4          1           0       -4.164970    1.462982    1.387452
      5          1           0       -4.074127   -0.296749    1.284917
      6          1           0       -5.015939    0.627261    0.115019
      7          7           0       -1.629270    0.896584    0.646332
      8          1           0       -2.948241    1.669031   -0.767783
      9          1           0       -1.409193    1.871878    0.782929
     10          1           0       -1.774619    0.505532    1.568045
     11          8           0       -3.644923   -0.760846   -1.885066
     12          1           0       -4.468402   -0.294436   -1.726005
     13          8           0       -1.567697   -0.895737   -1.286785
     14         29           0       -0.083652   -0.212856   -0.133214
     15         17           0       -0.021217   -1.997630    1.539806
     16          6           0        2.385685   -0.328411   -1.383883
     17          6           0        2.662727    0.776731   -0.397761
     18          6           0        2.777478    2.111039   -1.129976
     19          1           0        3.031081    2.889555   -0.418241
     20          1           0        1.840461    2.368076   -1.614927
     21          1           0        3.559980    2.064402   -1.877998
     22          7           0        1.556315    0.788832    0.573650
     23          1           0        3.603964    0.554056    0.094857
     24          1           0        1.808673    0.268028    1.402934
     25          1           0        1.375076    1.734064    0.877901
     26          8           0        3.391271   -0.639890   -2.145496
     27          1           0        3.150821   -1.330595   -2.773226
     28          8           0        1.294178   -0.869759   -1.473620
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516295   0.000000
     3  C    2.546752   1.525385   0.000000
     4  H    3.464378   2.137095   1.084240   0.000000
     5  H    2.811822   2.168737   1.085745   1.765055   0.000000
     6  H    2.851550   2.180625   1.085052   1.744036   1.763368
     7  N    2.413871   1.471908   2.492877   2.701822   2.794488
     8  H    2.084518   1.088030   2.147402   2.483530   3.057040
     9  H    3.199504   2.045407   2.973762   2.850781   3.472292
    10  H    2.977329   2.053339   2.488411   2.581299   2.451847
    11  O    1.301809   2.442517   2.973018   3.990643   3.232398
    12  H    1.907129   2.490473   2.624177   3.588064   3.036628
    13  O    1.219971   2.393613   3.566270   4.411454   3.640691
    14  Cu   2.765212   2.943946   4.193052   4.666692   4.235803
    15  Cl   4.098955   4.312769   4.923531   5.400902   4.402732
    16  C    5.045951   5.496431   6.885902   7.334880   6.989469
    17  C    5.487930   5.525216   6.860129   7.090513   7.026305
    18  C    5.967710   5.872485   7.278450   7.413165   7.653343
    19  H    6.588631   6.262301   7.572957   7.555051   7.971027
    20  H    5.279493   5.170864   6.618283   6.774856   7.105825
    21  H    6.711253   6.768370   8.217730   8.408312   8.594106
    22  N    4.689526   4.473434   5.666531   5.818063   5.778085
    23  H    6.444440   6.469762   7.734655   7.928006   7.816213
    24  H    5.175573   4.945342   5.966215   6.092008   5.911026
    25  H    4.969983   4.461257   5.595680   5.570030   5.829552
    26  O    6.134796   6.708240   8.120085   8.602358   8.222995
    27  H    6.107693   6.882978   8.281422   8.867700   8.350882
    28  O    3.995048   4.655304   6.011640   6.590122   6.062719
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438657   0.000000
     8  H    2.477903   2.082326   0.000000
     9  H    3.873473   1.009104   2.194202   0.000000
    10  H    3.554189   1.011732   2.861330   1.617666   0.000000
    11  O    2.794078   3.635645   2.763692   4.364393   4.126225
    12  H    2.130421   3.886796   2.661632   4.510701   4.329801
    13  O    4.021810   2.636882   2.958597   3.459557   3.186915
    14  Cu   5.009479   2.056084   3.485692   2.634861   2.503943
    15  Cl   5.819564   3.429374   5.228465   4.180005   3.056311
    16  C    7.612100   4.662859   5.728885   4.892591   5.168894
    17  C    7.697221   4.418793   5.693512   4.378803   4.860862
    18  C    8.030503   4.904039   5.754165   4.609189   5.529788
    19  H    8.375971   5.179201   6.112622   4.711105   5.720459
    20  H    7.282402   4.395181   4.913042   4.068928   5.164221
    21  H    8.920980   5.887644   6.614063   5.640060   6.539360
    22  N    6.590218   3.188235   4.781758   3.164020   3.487721
    23  H    8.620237   5.273346   6.702141   5.228943   5.576897
    24  H    6.954359   3.575888   5.413229   3.648480   3.594947
    25  H    6.530856   3.127473   4.626399   2.789295   3.450531
    26  O    8.797545   5.946502   6.886118   6.158661   6.464425
    27  H    8.880942   6.285138   7.086473   6.610280   6.817474
    28  O    6.677007   4.020038   4.994174   4.462824   4.534386
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959664   0.000000
    13  O    2.165872   2.994756   0.000000
    14  Cu   4.006487   4.665798   1.999861   0.000000
    15  Cl   5.137182   5.774413   3.405201   2.447103   0.000000
    16  C    6.066830   6.862704   3.995062   2.770407   4.138530
    17  C    6.660531   7.332437   4.635084   2.931188   4.319120
    18  C    7.075672   7.657960   5.286383   3.818388   5.642836
    19  H    7.748938   8.251685   6.019267   4.405424   6.085643
    20  H    6.320805   6.848581   4.730296   3.543853   5.698911
    21  H    7.739038   8.369118   5.950213   4.637481   6.403629
    22  N    5.958160   6.539044   4.007299   2.047566   3.344613
    23  H    7.628593   8.318567   5.545891   3.773417   4.662715
    24  H    6.450677   7.036213   4.470885   2.484329   2.915550
    25  H    6.249716   6.711286   4.501292   2.634528   4.038972
    26  O    7.042051   7.878437   5.039267   4.038159   5.202882
    27  H    6.877178   7.760338   4.966187   4.322131   5.395276
    28  O    4.957405   5.796725   2.868085   2.031409   3.476074
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506827   0.000000
    18  C    2.483725   1.526331   0.000000
    19  H    3.421156   2.144792   1.084882   0.000000
    20  H    2.760742   2.165640   1.085932   1.766798   0.000000
    21  H    2.710844   2.157374   1.083522   1.758267   1.765834
    22  N    2.401671   1.472391   2.478268   2.751694   2.713783
    23  H    2.109413   1.085441   2.146507   2.458866   3.053518
    24  H    2.907754   2.056865   3.278858   3.418094   3.676779
    25  H    3.223477   2.049841   2.477985   2.399478   2.613952
    26  O    1.299337   2.364776   2.995936   3.945901   3.425548
    27  H    1.876187   3.212770   3.832036   4.834249   4.091316
    28  O    1.221679   2.396107   3.347153   4.273535   3.286636
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413551   0.000000
    23  H    2.485003   2.115946   0.000000
    24  H    4.130201   1.011254   2.239631   0.000000
    25  H    3.532408   1.009396   2.640742   1.616456   0.000000
    26  O    2.722722   3.577997   2.547533   3.990024   4.340695
    27  H    3.534805   4.270363   3.461668   4.668755   5.086859
    28  O    3.729167   2.647821   3.134083   3.135893   3.509429
                   26         27         28
    26  O    0.000000
    27  H    0.963812   0.000000
    28  O    2.214059   2.312676   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.43D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.363703   -0.873689    0.745655
      2          6           0       -2.633845   -0.766294   -0.742512
      3          6           0       -3.994066   -0.162346   -1.076940
      4          1           0       -4.097031   -0.109668   -2.154994
      5          1           0       -4.091346    0.837836   -0.665825
      6          1           0       -4.814207   -0.769985   -0.708860
      7          7           0       -1.520165   -0.018219   -1.347999
      8          1           0       -2.591733   -1.788215   -1.113609
      9          1           0       -1.266511   -0.440885   -2.228513
     10          1           0       -1.809791    0.927905   -1.559107
     11          8           0       -3.265918   -1.380632    1.535418
     12          1           0       -4.076051   -1.639175    1.090676
     13          8           0       -1.298877   -0.527190    1.229816
     14         29           0        0.052110    0.215742   -0.043891
     15         17           0       -0.210674    2.600623    0.437359
     16          6           0        2.657004   -0.372285    0.693604
     17          6           0        2.859910   -0.179189   -0.786960
     18          6           0        3.146285   -1.522509   -1.452667
     19          1           0        3.344743   -1.364480   -2.507470
     20          1           0        2.298843   -2.193718   -1.349873
     21          1           0        4.018520   -1.985704   -1.006934
     22          7           0        1.635230    0.437543   -1.323368
     23          1           0        3.712408    0.478921   -0.922314
     24          1           0        1.744283    1.440795   -1.388393
     25          1           0        1.467609    0.110058   -2.263334
     26          8           0        3.737026   -0.661693    1.355474
     27          1           0        3.545164   -0.801095    2.289653
     28          8           0        1.559070   -0.286375    1.222432
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8044776      0.3159087      0.3011018
 Leave Link  202 at Thu Jul  1 13:18:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0607866576 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2200
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    298.308 Ang**2
 GePol: Cavity volume                                =    306.075 Ang**3
 Leave Link  301 at Thu Jul  1 13:18:06 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.81D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 13:18:08 2021, MaxMem=  4294967296 cpu:        17.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 13:18:08 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000547    0.000132   -0.000095 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 13:18:14 2021, MaxMem=  4294967296 cpu:        80.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14520000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    484.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.38D-15 for   1794    163.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    159.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.82D-11 for   1805   1794.
 E= -2747.58897226145    
 DIIS: error= 3.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58897226145     IErMin= 1 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=1.13D-02              OVMax= 8.72D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.99D-01
 E= -2747.58900327039     Delta-E=       -0.000031008942 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58900327039     IErMin= 2 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.30D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.403D-01 0.104D+01
 Coeff:     -0.403D-01 0.104D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=4.07D-03 DE=-3.10D-05 OVMax= 2.86D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.98D-05    CP:  9.99D-01  1.08D+00
 E= -2747.58900455228     Delta-E=       -0.000001281890 Rises=F Damp=F
 DIIS: error= 7.51D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900455228     IErMin= 3 ErrMin= 7.51D-06
 ErrMax= 7.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 2.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.127D+00 0.885D+00
 Coeff:     -0.117D-01 0.127D+00 0.885D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.70D-06 MaxDP=1.08D-03 DE=-1.28D-06 OVMax= 1.03D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.10D-06    CP:  9.99D-01  1.09D+00  1.01D+00
 E= -2747.58900465462     Delta-E=       -0.000000102343 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58900465462     IErMin= 4 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 3.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-03-0.116D+00 0.496D+00 0.620D+00
 Coeff:      0.607D-03-0.116D+00 0.496D+00 0.620D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=3.20D-04 DE=-1.02D-07 OVMax= 7.92D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.99D-01  1.09D+00  1.09D+00  7.37D-01
 E= -2747.58900473407     Delta-E=       -0.000000079450 Rises=F Damp=F
 DIIS: error= 5.77D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900473407     IErMin= 5 ErrMin= 5.77D-06
 ErrMax= 5.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 2.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-03-0.456D-01 0.118D+00 0.203D+00 0.724D+00
 Coeff:      0.785D-03-0.456D-01 0.118D+00 0.203D+00 0.724D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=1.60D-04 DE=-7.94D-08 OVMax= 6.16D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.99D-01  1.09D+00  1.11D+00  8.31D-01  1.29D+00
 E= -2747.58900475798     Delta-E=       -0.000000023913 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58900475798     IErMin= 6 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-04 0.355D-01-0.175D+00-0.199D+00 0.213D+00 0.113D+01
 Coeff:     -0.216D-04 0.355D-01-0.175D+00-0.199D+00 0.213D+00 0.113D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.57D-06 MaxDP=2.93D-04 DE=-2.39D-08 OVMax= 1.09D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.99D-01  1.09D+00  1.13D+00  8.81D-01  2.07D+00
                    CP:  1.83D+00
 E= -2747.58900479375     Delta-E=       -0.000000035763 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58900479375     IErMin= 7 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-03 0.353D-01-0.102D+00-0.155D+00-0.410D+00 0.186D+00
 Coeff-Com:  0.145D+01
 Coeff:     -0.500D-03 0.353D-01-0.102D+00-0.155D+00-0.410D+00 0.186D+00
 Coeff:      0.145D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=4.28D-04 DE=-3.58D-08 OVMax= 1.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.99D-01  1.09D+00  1.13D+00  1.05D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00
 E= -2747.58900483743     Delta-E=       -0.000000043688 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58900483743     IErMin= 8 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-03-0.235D-01 0.158D+00 0.164D+00-0.498D+00-0.132D+01
 Coeff-Com:  0.841D+00 0.168D+01
 Coeff:     -0.271D-03-0.235D-01 0.158D+00 0.164D+00-0.498D+00-0.132D+01
 Coeff:      0.841D+00 0.168D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.47D-06 MaxDP=7.83D-04 DE=-4.37D-08 OVMax= 2.89D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.84D-06    CP:  9.99D-01  1.09D+00  1.16D+00  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900489243     Delta-E=       -0.000000054994 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58900489243     IErMin= 9 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 8.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-03-0.450D-01 0.191D+00 0.239D+00-0.384D-01-0.112D+01
 Coeff-Com: -0.530D+00 0.124D+01 0.106D+01
 Coeff:      0.194D-03-0.450D-01 0.191D+00 0.239D+00-0.384D-01-0.112D+01
 Coeff:     -0.530D+00 0.124D+01 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.86D-06 MaxDP=7.17D-04 DE=-5.50D-08 OVMax= 2.66D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  9.99D-01  1.10D+00  1.20D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58900491590     Delta-E=       -0.000000023472 Rises=F Damp=F
 DIIS: error= 8.23D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58900491590     IErMin=10 ErrMin= 8.23D-07
 ErrMax= 8.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-10 BMatP= 4.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.145D-01 0.448D-01 0.651D-01 0.111D+00-0.161D+00
 Coeff-Com: -0.437D+00 0.111D+00 0.464D+00 0.816D+00
 Coeff:      0.160D-03-0.145D-01 0.448D-01 0.651D-01 0.111D+00-0.161D+00
 Coeff:     -0.437D+00 0.111D+00 0.464D+00 0.816D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=2.08D-04 DE=-2.35D-08 OVMax= 7.68D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  9.99D-01  1.10D+00  1.21D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.20D+00
 E= -2747.58900491811     Delta-E=       -0.000000002208 Rises=F Damp=F
 DIIS: error= 4.55D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58900491811     IErMin=11 ErrMin= 4.55D-07
 ErrMax= 4.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 7.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.605D-02-0.275D-01-0.332D-01 0.210D-01 0.167D+00
 Coeff-Com:  0.500D-01-0.210D+00-0.123D+00 0.913D-01 0.106D+01
 Coeff:     -0.147D-04 0.605D-02-0.275D-01-0.332D-01 0.210D-01 0.167D+00
 Coeff:      0.500D-01-0.210D+00-0.123D+00 0.913D-01 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=5.42D-05 DE=-2.21D-09 OVMax= 2.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  9.99D-01  1.10D+00  1.21D+00  1.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.23D+00
                    CP:  1.43D+00
 E= -2747.58900491862     Delta-E=       -0.000000000514 Rises=F Damp=F
 DIIS: error= 4.48D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58900491862     IErMin=12 ErrMin= 4.48D-07
 ErrMax= 4.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-04 0.470D-02-0.156D-01-0.215D-01-0.259D-01 0.629D-01
 Coeff-Com:  0.124D+00-0.588D-01-0.142D+00-0.196D+00 0.159D+00 0.111D+01
 Coeff:     -0.445D-04 0.470D-02-0.156D-01-0.215D-01-0.259D-01 0.629D-01
 Coeff:      0.124D+00-0.588D-01-0.142D+00-0.196D+00 0.159D+00 0.111D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.84D-07 MaxDP=3.09D-05 DE=-5.14D-10 OVMax= 1.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.14D-08    CP:  9.99D-01  1.10D+00  1.21D+00  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.23D+00
                    CP:  1.88D+00  1.88D+00
 E= -2747.58900491904     Delta-E=       -0.000000000419 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58900491904     IErMin=13 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-05-0.796D-02 0.387D-01 0.460D-01-0.455D-01-0.251D+00
 Coeff-Com: -0.287D-01 0.327D+00 0.136D+00-0.230D+00-0.170D+01 0.435D+00
 Coeff-Com:  0.228D+01
 Coeff:      0.355D-05-0.796D-02 0.387D-01 0.460D-01-0.455D-01-0.251D+00
 Coeff:     -0.287D-01 0.327D+00 0.136D+00-0.230D+00-0.170D+01 0.435D+00
 Coeff:      0.228D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.50D-07 MaxDP=7.62D-05 DE=-4.19D-10 OVMax= 3.91D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  9.99D-01  1.10D+00  1.21D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900491992     Delta-E=       -0.000000000874 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58900491992     IErMin=14 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 1.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-04-0.656D-02 0.269D-01 0.342D-01-0.258D-02-0.147D+00
 Coeff-Com: -0.967D-01 0.182D+00 0.146D+00 0.307D-01-0.850D+00-0.554D+00
 Coeff-Com:  0.103D+01 0.120D+01
 Coeff:      0.301D-04-0.656D-02 0.269D-01 0.342D-01-0.258D-02-0.147D+00
 Coeff:     -0.967D-01 0.182D+00 0.146D+00 0.307D-01-0.850D+00-0.554D+00
 Coeff:      0.103D+01 0.120D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.72D-07 MaxDP=5.73D-05 DE=-8.74D-10 OVMax= 3.05D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.02D-07    CP:  9.99D-01  1.10D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2747.58900492007     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58900492007     IErMin=15 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 4.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.484D-03-0.195D-03 0.109D-02 0.144D-01 0.162D-01
 Coeff-Com: -0.424D-01-0.200D-01 0.235D-01 0.102D+00 0.159D+00-0.437D+00
 Coeff-Com: -0.273D+00 0.606D+00 0.850D+00
 Coeff:      0.137D-04-0.484D-03-0.195D-03 0.109D-02 0.144D-01 0.162D-01
 Coeff:     -0.424D-01-0.200D-01 0.235D-01 0.102D+00 0.159D+00-0.437D+00
 Coeff:     -0.273D+00 0.606D+00 0.850D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=2.27D-05 DE=-1.52D-10 OVMax= 1.22D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.99D-01  1.10D+00  1.21D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.36D+00
 E= -2747.58900492012     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58900492012     IErMin=16 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-05 0.134D-02-0.605D-02-0.722D-02 0.423D-02 0.384D-01
 Coeff-Com:  0.727D-02-0.430D-01-0.286D-01 0.251D-01 0.232D+00-0.142D-02
 Coeff-Com: -0.307D+00-0.882D-01 0.240D+00 0.933D+00
 Coeff:     -0.285D-05 0.134D-02-0.605D-02-0.722D-02 0.423D-02 0.384D-01
 Coeff:      0.727D-02-0.430D-01-0.286D-01 0.251D-01 0.232D+00-0.142D-02
 Coeff:     -0.307D+00-0.882D-01 0.240D+00 0.933D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.64D-08 MaxDP=1.00D-05 DE=-4.73D-11 OVMax= 2.86D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.51D-08    CP:  9.99D-01  1.10D+00  1.21D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.26D+00
 E= -2747.58900492006     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 6.95D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58900492012     IErMin=17 ErrMin= 6.95D-09
 ErrMax= 6.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-05 0.425D-03-0.167D-02-0.211D-02-0.644D-03 0.905D-02
 Coeff-Com:  0.638D-02-0.898D-02-0.112D-01-0.394D-02 0.468D-01 0.474D-01
 Coeff-Com: -0.552D-01-0.896D-01-0.293D-01 0.246D+00 0.846D+00
 Coeff:     -0.231D-05 0.425D-03-0.167D-02-0.211D-02-0.644D-03 0.905D-02
 Coeff:      0.638D-02-0.898D-02-0.112D-01-0.394D-02 0.468D-01 0.474D-01
 Coeff:     -0.552D-01-0.896D-01-0.293D-01 0.246D+00 0.846D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.49D-09 MaxDP=9.41D-07 DE= 6.00D-11 OVMax= 3.96D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58900492     A.U. after   17 cycles
            NFock= 17  Conv=0.95D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739153912078D+03 PE=-9.643074769953D+03 EE= 2.588271066298D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 13:20:44 2021, MaxMem=  4294967296 cpu:      2379.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14976160D+03


 **** Warning!!: The largest beta MO coefficient is  0.14920113D+03

 Leave Link  801 at Thu Jul  1 13:20:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 13:20:46 2021, MaxMem=  4294967296 cpu:        27.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 13:20:46 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 13:25:16 2021, MaxMem=  4294967296 cpu:      4207.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.35D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 7.38D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 3.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-05 8.20D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.13D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.60D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.52D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 1.85D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-15 4.61D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.80D-16 2.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 13:42:40 2021, MaxMem=  4294967296 cpu:     16688.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Thu Jul  1 13:42:49 2021, MaxMem=  4294967296 cpu:       143.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 13:42:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 13:46:20 2021, MaxMem=  4294967296 cpu:      3343.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.73141835D-01-4.46717485D+00-4.05169306D+00
 Polarizability= 1.77208216D+02 1.46555684D+00 1.41950530D+02
                 9.70346096D-01 1.61989839D-01 1.46918473D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006761   -0.000038517   -0.000004740
      2        6           0.000012419    0.000037500    0.000004882
      3        6           0.000002459   -0.000014610    0.000015101
      4        1          -0.000002821   -0.000010531    0.000000932
      5        1           0.000006599   -0.000013615   -0.000010249
      6        1           0.000009428    0.000017707   -0.000002770
      7        7           0.000006085    0.000020303   -0.000004470
      8        1          -0.000001647   -0.000000689    0.000004354
      9        1          -0.000009155   -0.000001232   -0.000000751
     10        1           0.000005636   -0.000001985   -0.000000799
     11        8           0.000001693   -0.000002671   -0.000008957
     12        1          -0.000023492   -0.000054252   -0.000008551
     13        8           0.000009689   -0.000001448    0.000004117
     14       29           0.000001204    0.000015759   -0.000005344
     15       17          -0.000001349   -0.000020922   -0.000004957
     16        6           0.000004056   -0.000026617    0.000008905
     17        6           0.000004318    0.000009820   -0.000008407
     18        6          -0.000000271    0.000006312    0.000007801
     19        1          -0.000001608    0.000003678    0.000011794
     20        1          -0.000009319    0.000010127    0.000000598
     21        1          -0.000002555    0.000011462    0.000004642
     22        7          -0.000011175    0.000012366   -0.000001882
     23        1           0.000001573    0.000003596    0.000002338
     24        1          -0.000001798    0.000004406    0.000000691
     25        1          -0.000002192    0.000005332    0.000003261
     26        8          -0.000000694    0.000010010   -0.000006810
     27        1           0.000004761    0.000020807   -0.000001241
     28        8           0.000004918   -0.000002095    0.000000510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054252 RMS     0.000012038
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 13:46:20 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000080449 RMS     0.000014791
 Search for a local minimum.
 Step number   8 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14791D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.49D-06 DEPred=-2.07D-06 R= 7.18D-01
 TightC=F SS=  1.41D+00  RLast= 2.04D-02 DXNew= 1.4270D+00 6.1072D-02
 Trust test= 7.18D-01 RLast= 2.04D-02 DXMaxT set to 8.49D-01
 ITU=  1  1  0  0  0  1  1  0
     Eigenvalues ---    0.00083   0.00134   0.00190   0.00267   0.00290
     Eigenvalues ---    0.00311   0.00339   0.00396   0.00928   0.01133
     Eigenvalues ---    0.01228   0.01296   0.01749   0.01807   0.01973
     Eigenvalues ---    0.02763   0.02968   0.03162   0.03541   0.03617
     Eigenvalues ---    0.04169   0.04344   0.04482   0.04653   0.04765
     Eigenvalues ---    0.04798   0.04839   0.04890   0.04944   0.05037
     Eigenvalues ---    0.05341   0.05438   0.05612   0.05805   0.06504
     Eigenvalues ---    0.07746   0.08191   0.09345   0.09953   0.12171
     Eigenvalues ---    0.13022   0.13305   0.13409   0.13763   0.15615
     Eigenvalues ---    0.15960   0.16334   0.17156   0.17493   0.17862
     Eigenvalues ---    0.20768   0.21394   0.23838   0.25308   0.28914
     Eigenvalues ---    0.30380   0.31121   0.31900   0.33551   0.34030
     Eigenvalues ---    0.36146   0.36236   0.36245   0.36434   0.36462
     Eigenvalues ---    0.36550   0.37105   0.37157   0.47103   0.47324
     Eigenvalues ---    0.48029   0.48084   0.51203   0.51718   0.55205
     Eigenvalues ---    0.55841   0.80945   0.83088
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-1.80605319D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.1198076805D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.65666    0.13271    0.20523   -0.00306    0.00847
 Iteration  1 RMS(Cart)=  0.00241949 RMS(Int)=  0.00000522
 Iteration  2 RMS(Cart)=  0.00000351 RMS(Int)=  0.00000496
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000496
 ITry= 1 IFail=0 DXMaxC= 1.27D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86538   0.00006   0.00009  -0.00006   0.00005   2.86543
    R2        2.46006   0.00004  -0.00002  -0.00001  -0.00003   2.46004
    R3        2.30541   0.00001   0.00004  -0.00002   0.00002   2.30543
    R4        2.88256  -0.00001  -0.00012  -0.00001  -0.00013   2.88242
    R5        2.78150   0.00000  -0.00002  -0.00002  -0.00003   2.78147
    R6        2.05608   0.00000   0.00002   0.00000   0.00002   2.05609
    R7        2.04892   0.00000   0.00000  -0.00001  -0.00001   2.04890
    R8        2.05176   0.00000   0.00000   0.00001   0.00000   2.05176
    R9        2.05045  -0.00001   0.00001   0.00001   0.00003   2.05048
   R10        1.90693   0.00000   0.00001  -0.00001   0.00000   1.90694
   R11        1.91190   0.00000   0.00001   0.00000   0.00001   1.91191
   R12        3.88544   0.00000  -0.00010   0.00008  -0.00003   3.88541
   R13        1.81350   0.00000   0.00001   0.00000   0.00001   1.81351
   R14        3.77919   0.00000  -0.00002   0.00001  -0.00002   3.77917
   R15        4.62435   0.00001   0.00038   0.00000   0.00038   4.62474
   R16        3.86934  -0.00001  -0.00003  -0.00015  -0.00017   3.86917
   R17        3.83881   0.00000  -0.00015   0.00018   0.00003   3.83884
   R18        2.84749   0.00002  -0.00002   0.00004   0.00001   2.84750
   R19        2.45539   0.00000   0.00000   0.00000   0.00000   2.45539
   R20        2.30864   0.00001   0.00000   0.00000  -0.00001   2.30863
   R21        2.88435   0.00000   0.00000   0.00000   0.00000   2.88435
   R22        2.78241  -0.00001   0.00001   0.00001   0.00001   2.78243
   R23        2.05119   0.00000   0.00001   0.00000   0.00001   2.05119
   R24        2.05013   0.00001   0.00000   0.00000   0.00000   2.05013
   R25        2.05211   0.00001   0.00001   0.00002   0.00002   2.05214
   R26        2.04756   0.00000   0.00000   0.00000   0.00000   2.04756
   R27        1.91099   0.00000   0.00000   0.00000   0.00000   1.91099
   R28        1.90748   0.00000   0.00000   0.00000   0.00000   1.90748
   R29        1.82134  -0.00001   0.00000  -0.00001  -0.00001   1.82133
    A1        2.09384   0.00008   0.00021  -0.00010   0.00011   2.09395
    A2        2.12338  -0.00003  -0.00020   0.00002  -0.00016   2.12322
    A3        2.06548  -0.00005  -0.00002   0.00007   0.00005   2.06552
    A4        1.98459   0.00001   0.00037  -0.00004   0.00032   1.98491
    A5        1.88066   0.00000  -0.00012   0.00003  -0.00008   1.88058
    A6        1.83519   0.00001  -0.00024  -0.00005  -0.00028   1.83491
    A7        1.96415  -0.00002   0.00013   0.00006   0.00019   1.96434
    A8        1.90881   0.00000  -0.00006   0.00004  -0.00002   1.90879
    A9        1.88364   0.00001  -0.00013  -0.00005  -0.00019   1.88345
   A10        1.89854   0.00000   0.00000   0.00004   0.00004   1.89858
   A11        1.94079  -0.00001   0.00014  -0.00001   0.00012   1.94091
   A12        1.95834  -0.00001  -0.00011   0.00002  -0.00009   1.95825
   A13        1.89993   0.00000  -0.00005   0.00001  -0.00004   1.89989
   A14        1.86787   0.00000  -0.00020   0.00002  -0.00018   1.86769
   A15        1.89622   0.00002   0.00020  -0.00008   0.00013   1.89634
   A16        1.91373   0.00000  -0.00004  -0.00002  -0.00005   1.91368
   A17        1.92252  -0.00001  -0.00002   0.00002  -0.00001   1.92251
   A18        1.95574   0.00001  -0.00019  -0.00002  -0.00021   1.95553
   A19        1.85623   0.00000   0.00000  -0.00001  -0.00001   1.85622
   A20        1.99203   0.00000   0.00011   0.00003   0.00014   1.99217
   A21        1.81815   0.00000   0.00016   0.00000   0.00016   1.81832
   A22        1.99196   0.00008   0.00013  -0.00016  -0.00003   1.99193
   A23        2.02905   0.00002  -0.00003   0.00000  -0.00004   2.02901
   A24        1.41528   0.00000   0.00002   0.00001   0.00004   1.41532
   A25        1.72492   0.00001  -0.00008   0.00034   0.00025   1.72517
   A26        1.77954  -0.00001  -0.00010   0.00001  -0.00008   1.77946
   A27        2.77773  -0.00001  -0.00004  -0.00021  -0.00025   2.77749
   A28        1.73579  -0.00002  -0.00059  -0.00029  -0.00088   1.73491
   A29        2.85971   0.00002   0.00105   0.00005   0.00111   2.86082
   A30        1.58308   0.00000   0.00040  -0.00008   0.00029   1.58338
   A31        1.67131   0.00000  -0.00044   0.00020  -0.00025   1.67107
   A32        1.77007   0.00000   0.00018  -0.00016   0.00002   1.77009
   A33        1.41288   0.00001   0.00003   0.00004   0.00005   1.41293
   A34        2.00108  -0.00001  -0.00001  -0.00003  -0.00004   2.00104
   A35        2.13807   0.00000   0.00003   0.00001   0.00004   2.13810
   A36        2.14383   0.00001  -0.00002   0.00002   0.00000   2.14383
   A37        1.91881   0.00002   0.00008   0.00005   0.00013   1.91894
   A38        1.87511   0.00000   0.00003   0.00001   0.00004   1.87515
   A39        1.88177  -0.00001  -0.00007   0.00000  -0.00008   1.88169
   A40        1.94530  -0.00003   0.00009  -0.00011  -0.00002   1.94528
   A41        1.90907   0.00000  -0.00009   0.00006  -0.00003   1.90904
   A42        1.93250   0.00001  -0.00004  -0.00001  -0.00005   1.93245
   A43        1.90729  -0.00002  -0.00004  -0.00004  -0.00007   1.90722
   A44        1.93508   0.00001   0.00009  -0.00005   0.00004   1.93512
   A45        1.92607   0.00001  -0.00002   0.00004   0.00002   1.92609
   A46        1.90162   0.00000   0.00000   0.00000   0.00001   1.90163
   A47        1.89123   0.00000  -0.00001   0.00001   0.00000   1.89123
   A48        1.90185   0.00000  -0.00002   0.00003   0.00000   1.90185
   A49        1.94988   0.00000   0.00018  -0.00008   0.00011   1.95000
   A50        1.80393  -0.00001  -0.00020   0.00014  -0.00006   1.80387
   A51        2.00243   0.00001  -0.00002  -0.00004  -0.00007   2.00236
   A52        1.92760   0.00000  -0.00003   0.00004   0.00001   1.92760
   A53        1.91929   0.00000   0.00000  -0.00002  -0.00002   1.91927
   A54        1.85449   0.00000   0.00005  -0.00002   0.00003   1.85451
   A55        1.93958   0.00000   0.00001   0.00000   0.00001   1.93959
   A56        1.99790  -0.00001   0.00010  -0.00013  -0.00001   1.99788
    D1        0.83619  -0.00001  -0.00359  -0.00018  -0.00378   0.83242
    D2        3.02591  -0.00002  -0.00325  -0.00011  -0.00336   3.02255
    D3       -1.25141  -0.00001  -0.00356  -0.00018  -0.00374  -1.25516
    D4       -2.33956   0.00000  -0.00378  -0.00027  -0.00405  -2.34361
    D5       -0.14984  -0.00002  -0.00344  -0.00020  -0.00364  -0.15348
    D6        1.85602   0.00000  -0.00375  -0.00027  -0.00402   1.85200
    D7       -0.02416  -0.00002  -0.00145  -0.00032  -0.00177  -0.02593
    D8       -3.13272  -0.00003  -0.00126  -0.00024  -0.00150  -3.13422
    D9        0.01712   0.00002   0.00262   0.00040   0.00303   0.02015
   D10        3.12509   0.00003   0.00244   0.00031   0.00275   3.12785
   D11        3.12713  -0.00001  -0.00133   0.00033  -0.00099   3.12614
   D12        1.03499  -0.00001  -0.00136   0.00030  -0.00105   1.03394
   D13       -1.09287  -0.00002  -0.00164   0.00039  -0.00124  -1.09411
   D14        0.98256   0.00000  -0.00156   0.00027  -0.00129   0.98127
   D15       -1.10959  -0.00001  -0.00159   0.00024  -0.00135  -1.11093
   D16        3.04574  -0.00001  -0.00187   0.00033  -0.00154   3.04420
   D17       -1.11076   0.00000  -0.00144   0.00027  -0.00117  -1.11192
   D18        3.08029   0.00000  -0.00147   0.00024  -0.00122   3.07906
   D19        0.95243  -0.00001  -0.00175   0.00034  -0.00141   0.95102
   D20        2.43024   0.00001   0.00244  -0.00009   0.00236   2.43260
   D21       -1.81592   0.00001   0.00241  -0.00010   0.00230  -1.81362
   D22        0.19946   0.00001   0.00247  -0.00010   0.00237   0.20183
   D23       -1.65113   0.00001   0.00292  -0.00007   0.00285  -1.64828
   D24        0.38589   0.00001   0.00288  -0.00009   0.00279   0.38869
   D25        2.40128   0.00001   0.00295  -0.00009   0.00286   2.40414
   D26        0.45669   0.00000   0.00284  -0.00002   0.00282   0.45950
   D27        2.49371   0.00000   0.00280  -0.00004   0.00276   2.49647
   D28       -1.77409   0.00000   0.00287  -0.00004   0.00283  -1.77127
   D29       -0.16118   0.00000  -0.00117   0.00022  -0.00094  -0.16212
   D30       -1.87637   0.00002  -0.00058   0.00057  -0.00001  -1.87638
   D31        2.69888   0.00002  -0.00009   0.00028   0.00020   2.69908
   D32        1.02333   0.00001   0.00013   0.00026   0.00038   1.02371
   D33       -2.34958  -0.00001  -0.00105   0.00024  -0.00081  -2.35039
   D34        2.21841   0.00001  -0.00046   0.00058   0.00012   2.21854
   D35        0.51048   0.00001   0.00003   0.00030   0.00033   0.51081
   D36       -1.16507   0.00000   0.00025   0.00027   0.00051  -1.16456
   D37        1.91678  -0.00001  -0.00120   0.00024  -0.00096   1.91582
   D38        0.20159   0.00001  -0.00061   0.00058  -0.00003   0.20156
   D39       -1.50635   0.00001  -0.00012   0.00029   0.00018  -1.50617
   D40        3.10129   0.00001   0.00010   0.00027   0.00036   3.10165
   D41        0.08287  -0.00001  -0.00075  -0.00034  -0.00110   0.08177
   D42        1.78547   0.00001  -0.00075   0.00004  -0.00071   1.78476
   D43       -1.70225   0.00000  -0.00119  -0.00043  -0.00162  -1.70387
   D44       -2.72275   0.00000  -0.00053  -0.00015  -0.00068  -2.72343
   D45       -2.52745   0.00001  -0.00097   0.00066  -0.00031  -2.52776
   D46        1.68313   0.00001  -0.00091   0.00057  -0.00034   1.68279
   D47       -0.32785   0.00001  -0.00084   0.00054  -0.00030  -0.32815
   D48       -0.79366   0.00000  -0.00031   0.00076   0.00044  -0.79323
   D49       -2.86627   0.00000  -0.00025   0.00067   0.00041  -2.86586
   D50        1.40594   0.00000  -0.00018   0.00063   0.00045   1.40639
   D51        2.00489   0.00000  -0.00077   0.00027  -0.00050   2.00438
   D52       -0.06772   0.00000  -0.00071   0.00018  -0.00053  -0.06825
   D53       -2.07870   0.00000  -0.00063   0.00014  -0.00049  -2.07919
   D54        0.24760   0.00000  -0.00102   0.00046  -0.00056   0.24704
   D55       -1.82501   0.00000  -0.00096   0.00037  -0.00059  -1.82560
   D56        2.44720   0.00000  -0.00088   0.00033  -0.00055   2.44665
   D57        1.62506   0.00000   0.00047  -0.00035   0.00012   1.62518
   D58        2.78107   0.00002   0.00168  -0.00033   0.00136   2.78243
   D59       -1.76043  -0.00001   0.00117  -0.00065   0.00052  -1.75991
   D60       -0.11807   0.00000   0.00069  -0.00041   0.00028  -0.11779
   D61        1.24671   0.00000  -0.00074   0.00012  -0.00062   1.24609
   D62       -2.91671  -0.00002  -0.00056   0.00002  -0.00054  -2.91724
   D63       -0.83320  -0.00001  -0.00063   0.00002  -0.00062  -0.83382
   D64       -1.87313   0.00001  -0.00085   0.00020  -0.00065  -1.87377
   D65        0.24664  -0.00001  -0.00067   0.00011  -0.00056   0.24608
   D66        2.33014   0.00000  -0.00074   0.00010  -0.00064   2.32950
   D67       -3.11056   0.00001  -0.00017   0.00017   0.00000  -3.11055
   D68        0.00920   0.00000  -0.00006   0.00009   0.00003   0.00923
   D69       -0.04399   0.00001  -0.00020   0.00028   0.00009  -0.04390
   D70        3.12113   0.00002  -0.00032   0.00038   0.00006   3.12119
   D71       -3.08735   0.00000  -0.00017   0.00017   0.00000  -3.08735
   D72        1.09951   0.00000  -0.00020   0.00022   0.00001   1.09953
   D73       -1.00938   0.00000  -0.00022   0.00018  -0.00003  -1.00942
   D74        1.11860   0.00000  -0.00032   0.00019  -0.00013   1.11847
   D75       -0.97772   0.00000  -0.00036   0.00024  -0.00012  -0.97784
   D76       -3.08662  -0.00001  -0.00037   0.00021  -0.00016  -3.08678
   D77       -1.02423   0.00000  -0.00026   0.00023  -0.00003  -1.02426
   D78       -3.12055   0.00001  -0.00030   0.00028  -0.00002  -3.12057
   D79        1.05374   0.00000  -0.00031   0.00025  -0.00007   1.05367
   D80       -0.31442   0.00001   0.00115  -0.00043   0.00071  -0.31371
   D81        1.68309   0.00000   0.00099  -0.00028   0.00070   1.68380
   D82       -2.55889   0.00000   0.00103  -0.00030   0.00073  -2.55816
   D83        1.78867   0.00002   0.00132  -0.00043   0.00089   1.78957
   D84       -2.49700   0.00001   0.00116  -0.00028   0.00089  -2.49611
   D85       -0.45580   0.00001   0.00121  -0.00030   0.00091  -0.45488
   D86       -2.36517   0.00001   0.00124  -0.00043   0.00081  -2.36436
   D87       -0.36765   0.00000   0.00108  -0.00028   0.00080  -0.36685
   D88        1.67355   0.00000   0.00113  -0.00030   0.00083   1.67438
         Item               Value     Threshold  Converged?
 Maximum Force            0.000080     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.012652     0.001800     NO 
 RMS     Displacement     0.002419     0.001200     NO 
 Predicted change in Energy=-6.823645D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 13:46:22 2021, MaxMem=  4294967296 cpu:        20.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.655008   -0.362868   -1.140101
      2          6           0       -2.857052    0.773458   -0.156655
      3          6           0       -4.106678    0.624371    0.705196
      4          1           0       -4.164017    1.466632    1.385542
      5          1           0       -4.076950   -0.293353    1.284627
      6          1           0       -5.016132    0.631842    0.113416
      7          7           0       -1.629269    0.895999    0.645842
      8          1           0       -2.946485    1.667556   -0.770184
      9          1           0       -1.409424    1.871294    0.782828
     10          1           0       -1.774699    0.504597    1.567401
     11          8           0       -3.646645   -0.765855   -1.880997
     12          1           0       -4.470727   -0.301131   -1.720103
     13          8           0       -1.567936   -0.896797   -1.286905
     14         29           0       -0.083614   -0.212967   -0.134267
     15         17           0       -0.020519   -1.998923    1.537761
     16          6           0        2.385775   -0.327453   -1.384935
     17          6           0        2.662919    0.776612   -0.397632
     18          6           0        2.778719    2.111652   -1.128345
     19          1           0        3.032382    2.889211   -0.415585
     20          1           0        1.842075    2.369750   -1.613482
     21          1           0        3.561573    2.065447   -1.876022
     22          7           0        1.556144    0.788324    0.573382
     23          1           0        3.603827    0.552923    0.095163
     24          1           0        1.808182    0.267174    1.402545
     25          1           0        1.374802    1.733444    0.877928
     26          8           0        3.391367   -0.638183   -2.146848
     27          1           0        3.150898   -1.328189   -2.775333
     28          8           0        1.294243   -0.868638   -1.475275
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516320   0.000000
     3  C    2.546981   1.525313   0.000000
     4  H    3.464543   2.137059   1.084233   0.000000
     5  H    2.811772   2.168763   1.085745   1.765025   0.000000
     6  H    2.852308   2.180510   1.085066   1.743927   1.763459
     7  N    2.413810   1.471893   2.492962   2.701431   2.795308
     8  H    2.084328   1.088038   2.147331   2.483930   3.057019
     9  H    3.200096   2.045360   2.972544   2.848648   3.471771
    10  H    2.976241   2.053326   2.489151   2.582137   2.452967
    11  O    1.301794   2.442601   2.971995   3.990232   3.229489
    12  H    1.907105   2.490594   2.621291   3.586655   3.030433
    13  O    1.219982   2.393540   3.567581   4.412189   3.643086
    14  Cu   2.765183   2.943720   4.194148   4.666965   4.238685
    15  Cl   4.097335   4.313126   4.926615   5.403871   4.407684
    16  C    5.046849   5.496172   6.886695   7.334443   6.992463
    17  C    5.489082   5.525229   6.860528   7.089633   7.028560
    18  C    5.970659   5.873402   7.278913   7.411968   7.655500
    19  H    6.591461   6.263297   7.573100   7.553539   7.972581
    20  H    5.283470   5.172261   6.618934   6.773693   7.108166
    21  H    6.714475   6.769358   8.218362   8.407207   8.596551
    22  N    4.689890   4.473194   5.666728   5.817211   5.779935
    23  H    6.444965   6.469544   7.734930   7.927128   7.818271
    24  H    5.175140   4.944880   5.966528   6.091483   5.912942
    25  H    4.970547   4.461000   5.595221   5.568427   5.830516
    26  O    6.135796   6.707931   8.120892   8.601852   8.226159
    27  H    6.108549   6.882576   8.282451   8.867463   8.354398
    28  O    3.995588   4.654941   6.012776   6.590172   6.066113
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438619   0.000000
     8  H    2.477275   2.082183   0.000000
     9  H    3.872040   1.009107   2.194518   0.000000
    10  H    3.554878   1.011740   2.861794   1.617666   0.000000
    11  O    2.794054   3.635448   2.765072   4.365280   4.124280
    12  H    2.128309   3.886477   2.664844   4.511726   4.327292
    13  O    4.023393   2.636928   2.956908   3.459948   3.186490
    14  Cu   5.010467   2.056070   3.483789   2.634952   2.504064
    15  Cl   5.822872   3.429893   5.227902   4.180617   3.057063
    16  C    7.612722   4.662774   5.726340   4.892567   5.168959
    17  C    7.697399   4.418820   5.691923   4.379017   4.860843
    18  C    8.030661   4.904682   5.753560   4.609870   5.530216
    19  H    8.375807   5.179818   6.112694   4.711899   5.720721
    20  H    7.282686   4.396217   4.912691   4.069768   5.165063
    21  H    8.921330   5.888315   6.613321   5.640744   6.539818
    22  N    6.590210   3.188055   4.780364   3.164061   3.487562
    23  H    8.620340   5.273163   6.700583   5.229118   5.576591
    24  H    6.954575   3.575485   5.411902   3.648320   3.594521
    25  H    6.530088   3.127239   4.625379   2.789259   3.450332
    26  O    8.798170   5.946395   6.883313   6.158577   6.464505
    27  H    8.881835   6.285018   7.083304   6.610124   6.817621
    28  O    6.678039   4.019950   4.991313   4.462742   4.534540
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959670   0.000000
    13  O    2.165900   2.994775   0.000000
    14  Cu   4.006487   4.665770   1.999852   0.000000
    15  Cl   5.133922   5.770661   3.404103   2.447305   0.000000
    16  C    6.068637   6.864739   3.995696   2.770408   4.138384
    17  C    6.662595   7.334805   4.635864   2.931224   4.318586
    18  C    7.080383   7.663300   5.288602   3.819030   5.642755
    19  H    7.753473   8.256919   6.021294   4.405915   6.085197
    20  H    6.326898   6.855396   4.733409   3.544966   5.699553
    21  H    7.744334   8.375133   5.952631   4.638133   6.403468
    22  N    5.958897   6.539890   4.007514   2.047476   3.344345
    23  H    7.629793   8.320038   5.546074   3.773122   4.661427
    24  H    6.450112   7.035525   4.470586   2.484194   2.915069
    25  H    6.250847   6.712635   4.501597   2.634394   4.038919
    26  O    7.044189   7.880878   5.039947   4.038166   5.202781
    27  H    6.879146   7.762573   4.966781   4.322155   5.395420
    28  O    4.958583   5.798007   2.868509   2.031427   3.476281
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506830   0.000000
    18  C    2.483842   1.526330   0.000000
    19  H    3.421209   2.144738   1.084883   0.000000
    20  H    2.760932   2.165679   1.085944   1.766813   0.000000
    21  H    2.711022   2.157386   1.083520   1.758268   1.765843
    22  N    2.401719   1.472398   2.478258   2.751556   2.713860
    23  H    2.109361   1.085446   2.146488   2.458791   3.053538
    24  H    2.908133   2.056876   3.278634   3.417505   3.676737
    25  H    3.223338   2.049835   2.477732   2.399280   2.613495
    26  O    1.299338   2.364749   2.995709   3.945713   3.425265
    27  H    1.876191   3.212752   3.831917   4.834141   4.091169
    28  O    1.221673   2.396130   3.347560   4.273816   3.287306
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413557   0.000000
    23  H    2.484971   2.115920   0.000000
    24  H    4.130032   1.011253   2.239474   0.000000
    25  H    3.532199   1.009398   2.641004   1.616474   0.000000
    26  O    2.722486   3.578074   2.547643   3.990530   4.340554
    27  H    3.534710   4.270452   3.461715   4.669340   5.086691
    28  O    3.729644   2.647850   3.133894   3.136247   3.509256
                   26         27         28
    26  O    0.000000
    27  H    0.963809   0.000000
    28  O    2.214058   2.312685   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.36D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.364687   -0.868041    0.750282
      2          6           0       -2.633316   -0.770875   -0.738886
      3          6           0       -3.993972   -0.171434   -1.079275
      4          1           0       -4.095110   -0.125205   -2.157790
      5          1           0       -4.093990    0.830929   -0.674172
      6          1           0       -4.813611   -0.778635   -0.709320
      7          7           0       -1.519838   -0.025482   -1.348004
      8          1           0       -2.589098   -1.795256   -1.102914
      9          1           0       -1.266146   -0.452375   -2.226468
     10          1           0       -1.809716    0.919534   -1.563717
     11          8           0       -3.268549   -1.367342    1.543000
     12          1           0       -4.079448   -1.626022    1.099723
     13          8           0       -1.299383   -0.520469    1.232650
     14         29           0        0.052195    0.214903   -0.044797
     15         17           0       -0.210557    2.602176    0.425514
     16          6           0        2.657158   -0.369277    0.695517
     17          6           0        2.860267   -0.182234   -0.785799
     18          6           0        3.148005   -1.527999   -1.445956
     19          1           0        3.346556   -1.374015   -2.501341
     20          1           0        2.301151   -2.199582   -1.340653
     21          1           0        4.020567   -1.988589   -0.998172
     22          7           0        1.635246    0.431267   -1.325146
     23          1           0        3.712238    0.476053   -0.923627
     24          1           0        1.743758    1.434253   -1.394990
     25          1           0        1.467790    0.099153   -2.263518
     26          8           0        3.737173   -0.655660    1.358715
     27          1           0        3.545235   -0.791270    2.293433
     28          8           0        1.559138   -0.281466    1.223840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8047897      0.3157580      0.3010922
 Leave Link  202 at Thu Jul  1 13:46:22 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0283488979 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2202
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.56D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.49%
 GePol: Cavity surface area                          =    298.289 Ang**2
 GePol: Cavity volume                                =    306.012 Ang**3
 Leave Link  301 at Thu Jul  1 13:46:22 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.81D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 13:46:23 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 13:46:23 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002525    0.000090    0.000008 Ang=   0.29 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 13:46:28 2021, MaxMem=  4294967296 cpu:        62.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14546412.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.66D-15 for   2182.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.90D-15 for   1868    861.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.32D-11 for   1851   1798.
 E= -2747.58898899568    
 DIIS: error= 1.19D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58898899568     IErMin= 1 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.66D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=7.36D-05 MaxDP=1.13D-02              OVMax= 7.10D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.00D-05    CP:  1.00D+00
 E= -2747.58900336225     Delta-E=       -0.000014366572 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58900336225     IErMin= 2 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 5.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.833D-01 0.108D+01
 Coeff:     -0.833D-01 0.108D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=3.04D-03 DE=-1.44D-05 OVMax= 1.90D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.00D+00  1.17D+00
 E= -2747.58900396152     Delta-E=       -0.000000599272 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900396152     IErMin= 3 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-01 0.398D-01 0.974D+00
 Coeff:     -0.133D-01 0.398D-01 0.974D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.08D-06 MaxDP=1.20D-03 DE=-5.99D-07 OVMax= 6.27D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  1.00D+00  1.13D+00  7.67D-01
 E= -2747.58900398452     Delta-E=       -0.000000022995 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58900398452     IErMin= 3 ErrMin= 3.31D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-08 BMatP= 7.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.947D-01 0.538D+00 0.555D+00
 Coeff:      0.144D-02-0.947D-01 0.538D+00 0.555D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=5.95D-04 DE=-2.30D-08 OVMax= 2.09D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.00D+00  1.14D+00  8.82D-01  6.78D-01
 E= -2747.58900399770     Delta-E=       -0.000000013189 Rises=F Damp=F
 DIIS: error= 9.84D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900399770     IErMin= 5 ErrMin= 9.84D-07
 ErrMax= 9.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 7.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-02-0.424D-01 0.151D+00 0.218D+00 0.672D+00
 Coeff:      0.154D-02-0.424D-01 0.151D+00 0.218D+00 0.672D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.96D-04 DE=-1.32D-08 OVMax= 1.12D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  1.00D+00  1.14D+00  8.84D-01  7.66D-01  5.90D-01
 E= -2747.58900399877     Delta-E=       -0.000000001062 Rises=F Damp=F
 DIIS: error= 6.99D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58900399877     IErMin= 6 ErrMin= 6.99D-07
 ErrMax= 6.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 3.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-03 0.515D-02-0.723D-01-0.428D-01 0.312D+00 0.798D+00
 Coeff:      0.335D-03 0.515D-02-0.723D-01-0.428D-01 0.312D+00 0.798D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.91D-07 MaxDP=4.99D-05 DE=-1.06D-09 OVMax= 1.37D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.00D+00  1.14D+00  8.98D-01  7.69D-01  7.47D-01
                    CP:  1.19D+00
 E= -2747.58900399952     Delta-E=       -0.000000000749 Rises=F Damp=F
 DIIS: error= 6.49D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58900399952     IErMin= 7 ErrMin= 6.49D-07
 ErrMax= 6.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-03 0.966D-02-0.464D-01-0.520D-01-0.557D-01 0.238D+00
 Coeff-Com:  0.907D+00
 Coeff:     -0.207D-03 0.966D-02-0.464D-01-0.520D-01-0.557D-01 0.238D+00
 Coeff:      0.907D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=6.84D-05 DE=-7.49D-10 OVMax= 1.44D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00  1.14D+00  8.83D-01  8.10D-01  8.15D-01
                    CP:  1.46D+00  1.12D+00
 E= -2747.58900400007     Delta-E=       -0.000000000556 Rises=F Damp=F
 DIIS: error= 5.84D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58900400007     IErMin= 8 ErrMin= 5.84D-07
 ErrMax= 5.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 3.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.666D-03 0.856D-02-0.105D-03-0.820D-01-0.145D+00
 Coeff-Com:  0.156D+00 0.106D+01
 Coeff:     -0.119D-03 0.666D-03 0.856D-02-0.105D-03-0.820D-01-0.145D+00
 Coeff:      0.156D+00 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=3.38D-05 DE=-5.56D-10 OVMax= 1.58D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  1.00D+00  1.14D+00  8.86D-01  8.24D-01  8.57D-01
                    CP:  1.69D+00  1.55D+00  1.84D+00
 E= -2747.58900400051     Delta-E=       -0.000000000436 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58900400051     IErMin= 9 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-03-0.147D-01 0.771D-01 0.790D-01 0.333D-01-0.454D+00
 Coeff-Com: -0.132D+01 0.614D+00 0.199D+01
 Coeff:      0.253D-03-0.147D-01 0.771D-01 0.790D-01 0.333D-01-0.454D+00
 Coeff:     -0.132D+01 0.614D+00 0.199D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.96D-07 MaxDP=9.95D-05 DE=-4.36D-10 OVMax= 4.60D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00  1.14D+00  8.94D-01  8.76D-01  9.50D-01
                    CP:  2.37D+00  2.75D+00  3.00D+00  3.00D+00
 E= -2747.58900400173     Delta-E=       -0.000000001224 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58900400173     IErMin=10 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.658D-02 0.216D-01 0.307D-01 0.926D-01-0.168D-01
 Coeff-Com: -0.666D+00-0.812D+00 0.774D+00 0.158D+01
 Coeff:      0.221D-03-0.658D-02 0.216D-01 0.307D-01 0.926D-01-0.168D-01
 Coeff:     -0.666D+00-0.812D+00 0.774D+00 0.158D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.55D-07 MaxDP=1.20D-04 DE=-1.22D-09 OVMax= 5.53D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  1.00D+00  1.14D+00  8.97D-01  9.41D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900400233     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58900400233     IErMin=11 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 8.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-05 0.268D-02-0.196D-01-0.170D-01 0.293D-01 0.162D+00
 Coeff-Com:  0.224D+00-0.623D+00-0.415D+00 0.723D+00 0.934D+00
 Coeff:      0.334D-05 0.268D-02-0.196D-01-0.170D-01 0.293D-01 0.162D+00
 Coeff:      0.224D+00-0.623D+00-0.415D+00 0.723D+00 0.934D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.20D-07 MaxDP=5.32D-05 DE=-5.98D-10 OVMax= 2.42D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  1.00D+00  1.13D+00  8.98D-01  9.70D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00
 E= -2747.58900400246     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 8.59D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58900400246     IErMin=12 ErrMin= 8.59D-08
 ErrMax= 8.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 2.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.178D-02-0.895D-02-0.988D-02-0.386D-02 0.471D-01
 Coeff-Com:  0.167D+00-0.818D-01-0.230D+00-0.434D-02 0.292D+00 0.830D+00
 Coeff:     -0.303D-04 0.178D-02-0.895D-02-0.988D-02-0.386D-02 0.471D-01
 Coeff:      0.167D+00-0.818D-01-0.230D+00-0.434D-02 0.292D+00 0.830D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.14D-08 MaxDP=9.70D-06 DE=-1.30D-10 OVMax= 4.14D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00  1.13D+00  9.00D-01  9.72D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.16D+00
 E= -2747.58900400246     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.92D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58900400246     IErMin=13 ErrMin= 6.92D-08
 ErrMax= 6.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 4.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-06-0.741D-03 0.543D-02 0.457D-02-0.837D-02-0.444D-01
 Coeff-Com: -0.600D-01 0.169D+00 0.113D+00-0.198D+00-0.250D+00-0.161D-01
 Coeff-Com:  0.129D+01
 Coeff:     -0.561D-06-0.741D-03 0.543D-02 0.457D-02-0.837D-02-0.444D-01
 Coeff:     -0.600D-01 0.169D+00 0.113D+00-0.198D+00-0.250D+00-0.161D-01
 Coeff:      0.129D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=4.98D-06 DE=-5.46D-12 OVMax= 1.86D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.13D+00  9.00D-01  9.71D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.26D+00  1.25D+00
 E= -2747.58900400234     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 5.69D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58900400246     IErMin=14 ErrMin= 5.69D-08
 ErrMax= 5.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 2.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04-0.123D-02 0.600D-02 0.686D-02 0.279D-02-0.282D-01
 Coeff-Com: -0.116D+00 0.485D-01 0.153D+00 0.162D-01-0.192D+00-0.580D+00
 Coeff-Com: -0.791D-01 0.176D+01
 Coeff:      0.218D-04-0.123D-02 0.600D-02 0.686D-02 0.279D-02-0.282D-01
 Coeff:     -0.116D+00 0.485D-01 0.153D+00 0.162D-01-0.192D+00-0.580D+00
 Coeff:     -0.791D-01 0.176D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=5.93D-06 DE= 1.26D-10 OVMax= 2.55D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.46D-09    CP:  1.00D+00  1.13D+00  8.99D-01  9.71D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.38D+00  1.51D+00  2.67D+00
 E= -2747.58900400244     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 4.20D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58900400246     IErMin=15 ErrMin= 4.20D-08
 ErrMax= 4.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-06 0.866D-03-0.629D-02-0.525D-02 0.981D-02 0.511D-01
 Coeff-Com:  0.695D-01-0.197D+00-0.128D+00 0.223D+00 0.296D+00 0.122D-01
 Coeff-Com: -0.149D+01-0.480D-01 0.221D+01
 Coeff:      0.696D-06 0.866D-03-0.629D-02-0.525D-02 0.981D-02 0.511D-01
 Coeff:      0.695D-01-0.197D+00-0.128D+00 0.223D+00 0.296D+00 0.122D-01
 Coeff:     -0.149D+01-0.480D-01 0.221D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.40D-08 MaxDP=9.27D-06 DE=-1.04D-10 OVMax= 4.53D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.60D-08    CP:  1.00D+00  1.13D+00  9.00D-01  9.67D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.58D+00  2.36D+00  3.00D+00  2.67D+00
 E= -2747.58900400257     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58900400257     IErMin=16 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-05 0.788D-03-0.466D-02-0.442D-02 0.220D-02 0.312D-01
 Coeff-Com:  0.673D-01-0.935D-01-0.107D+00 0.861D-01 0.187D+00 0.200D+00
 Coeff-Com: -0.567D+00-0.633D+00 0.889D+00 0.946D+00
 Coeff:     -0.745D-05 0.788D-03-0.466D-02-0.442D-02 0.220D-02 0.312D-01
 Coeff:      0.673D-01-0.935D-01-0.107D+00 0.861D-01 0.187D+00 0.200D+00
 Coeff:     -0.567D+00-0.633D+00 0.889D+00 0.946D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=3.51D-06 DE=-1.33D-10 OVMax= 1.84D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.38D-09    CP:  1.00D+00  1.13D+00  8.99D-01  9.66D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.65D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2747.58900400240     Delta-E=        0.000000000178 Rises=F Damp=F
 DIIS: error= 4.93D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58900400257     IErMin=17 ErrMin= 4.93D-09
 ErrMax= 4.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-14 BMatP= 2.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-05 0.104D-03-0.279D-03-0.405D-03-0.229D-02-0.498D-03
 Coeff-Com:  0.944D-02 0.177D-01-0.127D-01-0.271D-01-0.167D-02 0.900D-01
 Coeff-Com:  0.183D+00-0.280D+00-0.238D+00 0.414D+00 0.849D+00
 Coeff:     -0.364D-05 0.104D-03-0.279D-03-0.405D-03-0.229D-02-0.498D-03
 Coeff:      0.944D-02 0.177D-01-0.127D-01-0.271D-01-0.167D-02 0.900D-01
 Coeff:      0.183D+00-0.280D+00-0.238D+00 0.414D+00 0.849D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.09D-06 DE= 1.78D-10 OVMax= 6.19D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.34D-09    CP:  1.00D+00  1.13D+00  8.99D-01  9.66D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.68D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.40D+00
 E= -2747.58900400237     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 1.87D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58900400257     IErMin=18 ErrMin= 1.87D-09
 ErrMax= 1.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 8.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.208D-03 0.132D-02 0.122D-02-0.142D-02-0.946D-02
 Coeff-Com: -0.171D-01 0.342D-01 0.278D-01-0.349D-01-0.572D-01-0.337D-01
 Coeff-Com:  0.231D+00 0.105D+00-0.348D+00-0.154D+00 0.272D+00 0.984D+00
 Coeff:      0.114D-05-0.208D-03 0.132D-02 0.122D-02-0.142D-02-0.946D-02
 Coeff:     -0.171D-01 0.342D-01 0.278D-01-0.349D-01-0.572D-01-0.337D-01
 Coeff:      0.231D+00 0.105D+00-0.348D+00-0.154D+00 0.272D+00 0.984D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.06D-09 MaxDP=5.06D-07 DE= 2.82D-11 OVMax= 2.49D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58900400     A.U. after   18 cycles
            NFock= 18  Conv=0.41D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739153889725D+03 PE=-9.643009439536D+03 EE= 2.588238196911D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 13:51:10 2021, MaxMem=  4294967296 cpu:      4346.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15037289D+03


 **** Warning!!: The largest beta MO coefficient is  0.14981718D+03

 Leave Link  801 at Thu Jul  1 13:52:04 2021, MaxMem=  4294967296 cpu:       816.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 13:52:37 2021, MaxMem=  4294967296 cpu:       486.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 13:52:37 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 13:57:00 2021, MaxMem=  4294967296 cpu:      4148.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.36D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 7.36D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 3.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-05 8.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.13D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.61D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.53D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.35D-15 5.28D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-15 8.10D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:14:33 2021, MaxMem=  4294967296 cpu:     16833.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Thu Jul  1 14:14:45 2021, MaxMem=  4294967296 cpu:       171.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:14:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:18:19 2021, MaxMem=  4294967296 cpu:      3422.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.73196931D-01-4.48531348D+00-4.03111094D+00
 Polarizability= 1.77234129D+02 1.46007069D+00 1.41911792D+02
                 9.52508718D-01 2.04640885D-01 1.46932562D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011150    0.000016977    0.000002851
      2        6           0.000001444   -0.000013622   -0.000022204
      3        6           0.000004043   -0.000008097   -0.000009411
      4        1          -0.000003137   -0.000015721    0.000003501
      5        1          -0.000007765   -0.000009080    0.000000268
      6        1           0.000010893   -0.000011898    0.000003392
      7        7          -0.000006905   -0.000015390   -0.000001055
      8        1           0.000003613   -0.000006153    0.000007910
      9        1          -0.000002942   -0.000005973    0.000003427
     10        1          -0.000001331   -0.000007724    0.000000422
     11        8           0.000000312    0.000006232   -0.000001113
     12        1          -0.000013985   -0.000007624    0.000014816
     13        8          -0.000002380    0.000004122   -0.000005496
     14       29           0.000005522   -0.000002951    0.000001881
     15       17           0.000008055    0.000001187   -0.000005954
     16        6           0.000002041    0.000016274   -0.000005177
     17        6          -0.000001414    0.000005582    0.000003092
     18        6          -0.000002782    0.000007767    0.000003513
     19        1          -0.000004482    0.000007892    0.000005357
     20        1          -0.000003183    0.000005469    0.000008133
     21        1          -0.000002039    0.000009224    0.000004051
     22        7           0.000002575   -0.000001085    0.000000502
     23        1          -0.000001053    0.000005786    0.000000219
     24        1           0.000000223   -0.000001580   -0.000000488
     25        1          -0.000002084   -0.000003072    0.000003096
     26        8           0.000003689    0.000010287   -0.000002700
     27        1           0.000002328    0.000008561   -0.000004638
     28        8          -0.000000405    0.000004611   -0.000008195
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022204 RMS     0.000007162
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:18:20 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000033047 RMS     0.000005479
 Search for a local minimum.
 Step number   9 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54791D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  9.18D-07 DEPred=-6.82D-07 R=-1.34D+00
 Trust test=-1.34D+00 RLast= 1.45D-02 DXMaxT set to 4.24D-01
 ITU= -1  1  1  0  0  0  1  1  0
     Eigenvalues ---    0.00110   0.00135   0.00219   0.00283   0.00284
     Eigenvalues ---    0.00304   0.00340   0.00416   0.00930   0.01137
     Eigenvalues ---    0.01239   0.01313   0.01753   0.01806   0.01974
     Eigenvalues ---    0.02806   0.02985   0.03159   0.03540   0.03617
     Eigenvalues ---    0.04176   0.04337   0.04479   0.04653   0.04763
     Eigenvalues ---    0.04799   0.04837   0.04889   0.04943   0.05028
     Eigenvalues ---    0.05341   0.05438   0.05612   0.05805   0.06489
     Eigenvalues ---    0.07742   0.08187   0.09356   0.09951   0.12158
     Eigenvalues ---    0.12983   0.13306   0.13414   0.13692   0.15639
     Eigenvalues ---    0.15956   0.16334   0.17147   0.17503   0.17809
     Eigenvalues ---    0.20756   0.21372   0.23818   0.25306   0.28924
     Eigenvalues ---    0.30409   0.31123   0.31923   0.33544   0.34055
     Eigenvalues ---    0.36146   0.36233   0.36244   0.36410   0.36454
     Eigenvalues ---    0.36542   0.37093   0.37153   0.47104   0.47319
     Eigenvalues ---    0.48022   0.48080   0.51184   0.51688   0.55210
     Eigenvalues ---    0.55846   0.80951   0.83064
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.83717922D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.69D-05 SmlDif=  1.00D-05
 RMS Error=  0.3634621880D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03630   -0.46514    0.34311    0.07979    0.00595
 Iteration  1 RMS(Cart)=  0.00094215 RMS(Int)=  0.00000060
 Iteration  2 RMS(Cart)=  0.00000076 RMS(Int)=  0.00000040
 ITry= 1 IFail=0 DXMaxC= 4.92D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86543  -0.00003  -0.00009  -0.00006  -0.00015   2.86528
    R2        2.46004   0.00000  -0.00001  -0.00001  -0.00001   2.46002
    R3        2.30543   0.00000   0.00001  -0.00001   0.00000   2.30543
    R4        2.88242  -0.00001  -0.00007  -0.00001  -0.00008   2.88234
    R5        2.78147  -0.00001  -0.00003  -0.00002  -0.00006   2.78142
    R6        2.05609  -0.00001   0.00000   0.00000   0.00001   2.05610
    R7        2.04890   0.00000  -0.00001   0.00000  -0.00002   2.04889
    R8        2.05176   0.00000   0.00000   0.00001   0.00000   2.05177
    R9        2.05048  -0.00001  -0.00002   0.00000  -0.00002   2.05046
   R10        1.90694   0.00000   0.00001  -0.00001   0.00000   1.90694
   R11        1.91191   0.00000   0.00001   0.00000   0.00001   1.91192
   R12        3.88541  -0.00001  -0.00026   0.00003  -0.00023   3.88518
   R13        1.81351   0.00001   0.00003   0.00000   0.00003   1.81354
   R14        3.77917   0.00001   0.00033   0.00003   0.00036   3.77954
   R15        4.62474   0.00000   0.00018  -0.00003   0.00016   4.62489
   R16        3.86917   0.00000   0.00026  -0.00009   0.00017   3.86934
   R17        3.83884   0.00000  -0.00040   0.00006  -0.00034   3.83850
   R18        2.84750   0.00000  -0.00005   0.00004  -0.00001   2.84749
   R19        2.45539   0.00000  -0.00002   0.00000  -0.00002   2.45537
   R20        2.30863   0.00000   0.00002   0.00001   0.00003   2.30866
   R21        2.88435   0.00000   0.00003  -0.00002   0.00001   2.88435
   R22        2.78243   0.00000  -0.00004   0.00000  -0.00004   2.78239
   R23        2.05119   0.00000  -0.00001   0.00000  -0.00001   2.05118
   R24        2.05013   0.00000  -0.00001   0.00001   0.00000   2.05013
   R25        2.05214   0.00000  -0.00001  -0.00001  -0.00001   2.05212
   R26        2.04756   0.00000   0.00001   0.00000   0.00001   2.04756
   R27        1.91099   0.00000   0.00000   0.00000   0.00000   1.91099
   R28        1.90748   0.00000  -0.00001   0.00000  -0.00001   1.90748
   R29        1.82133   0.00000   0.00001   0.00000   0.00001   1.82135
    A1        2.09395  -0.00003  -0.00009  -0.00004  -0.00013   2.09381
    A2        2.12322   0.00001  -0.00002   0.00000  -0.00002   2.12320
    A3        2.06552   0.00002   0.00011   0.00004   0.00015   2.06567
    A4        1.98491  -0.00001   0.00011   0.00005   0.00016   1.98507
    A5        1.88058   0.00001  -0.00001   0.00000  -0.00002   1.88057
    A6        1.83491   0.00000  -0.00014  -0.00004  -0.00018   1.83473
    A7        1.96434   0.00000   0.00007   0.00004   0.00011   1.96445
    A8        1.90879   0.00000  -0.00002   0.00002   0.00001   1.90879
    A9        1.88345   0.00000  -0.00004  -0.00008  -0.00012   1.88333
   A10        1.89858   0.00000   0.00007   0.00000   0.00007   1.89866
   A11        1.94091   0.00001   0.00010   0.00000   0.00011   1.94102
   A12        1.95825  -0.00001  -0.00004   0.00005   0.00001   1.95826
   A13        1.89989  -0.00001  -0.00005   0.00000  -0.00006   1.89983
   A14        1.86769   0.00000  -0.00005   0.00000  -0.00005   1.86764
   A15        1.89634   0.00000  -0.00004  -0.00005  -0.00008   1.89626
   A16        1.91368   0.00000  -0.00001  -0.00004  -0.00004   1.91364
   A17        1.92251   0.00000   0.00000   0.00002   0.00002   1.92253
   A18        1.95553   0.00000  -0.00004  -0.00003  -0.00006   1.95546
   A19        1.85622   0.00000   0.00004  -0.00001   0.00002   1.85624
   A20        1.99217   0.00000   0.00009   0.00002   0.00011   1.99228
   A21        1.81832   0.00000  -0.00009   0.00004  -0.00004   1.81827
   A22        1.99193   0.00000  -0.00011  -0.00008  -0.00019   1.99174
   A23        2.02901  -0.00001  -0.00016  -0.00001  -0.00017   2.02885
   A24        1.41532   0.00000   0.00002  -0.00003  -0.00002   1.41530
   A25        1.72517   0.00000  -0.00080   0.00007  -0.00073   1.72445
   A26        1.77946   0.00000  -0.00003   0.00006   0.00003   1.77949
   A27        2.77749   0.00000   0.00097  -0.00017   0.00080   2.77829
   A28        1.73491   0.00000   0.00039   0.00001   0.00040   1.73531
   A29        2.86082   0.00000  -0.00016   0.00011  -0.00005   2.86077
   A30        1.58338   0.00000   0.00021  -0.00007   0.00014   1.58352
   A31        1.67107  -0.00001  -0.00014  -0.00014  -0.00028   1.67078
   A32        1.77009   0.00000  -0.00014   0.00008  -0.00006   1.77003
   A33        1.41293   0.00000  -0.00002   0.00004   0.00003   1.41296
   A34        2.00104   0.00000   0.00007  -0.00001   0.00006   2.00110
   A35        2.13810   0.00000  -0.00006   0.00002  -0.00003   2.13807
   A36        2.14383   0.00000  -0.00001  -0.00002  -0.00003   2.14380
   A37        1.91894   0.00000  -0.00018   0.00005  -0.00012   1.91882
   A38        1.87515   0.00000  -0.00008   0.00003  -0.00005   1.87510
   A39        1.88169   0.00000   0.00012  -0.00005   0.00007   1.88176
   A40        1.94528   0.00000   0.00005  -0.00003   0.00002   1.94530
   A41        1.90904   0.00000   0.00001   0.00002   0.00003   1.90908
   A42        1.93245   0.00000   0.00007  -0.00003   0.00004   1.93249
   A43        1.90722   0.00000   0.00004   0.00002   0.00005   1.90727
   A44        1.93512   0.00000   0.00003  -0.00007  -0.00004   1.93509
   A45        1.92609   0.00000  -0.00004   0.00002  -0.00002   1.92607
   A46        1.90163   0.00000   0.00000  -0.00001  -0.00001   1.90162
   A47        1.89123   0.00000  -0.00002   0.00002   0.00000   1.89123
   A48        1.90185   0.00000  -0.00001   0.00003   0.00002   1.90187
   A49        1.95000   0.00000  -0.00010   0.00003  -0.00007   1.94993
   A50        1.80387   0.00000  -0.00005  -0.00004  -0.00009   1.80378
   A51        2.00236   0.00000   0.00010  -0.00002   0.00008   2.00244
   A52        1.92760   0.00000   0.00000   0.00001   0.00001   1.92762
   A53        1.91927   0.00000   0.00003   0.00001   0.00004   1.91931
   A54        1.85451   0.00000   0.00001   0.00000   0.00002   1.85453
   A55        1.93959   0.00000   0.00002  -0.00002   0.00000   1.93958
   A56        1.99788   0.00000   0.00011  -0.00005   0.00007   1.99795
    D1        0.83242  -0.00001  -0.00169  -0.00024  -0.00193   0.83048
    D2        3.02255  -0.00001  -0.00152  -0.00016  -0.00169   3.02086
    D3       -1.25516  -0.00001  -0.00164  -0.00028  -0.00192  -1.25708
    D4       -2.34361  -0.00001  -0.00177  -0.00030  -0.00207  -2.34568
    D5       -0.15348   0.00000  -0.00160  -0.00022  -0.00182  -0.15530
    D6        1.85200   0.00000  -0.00172  -0.00033  -0.00205   1.84995
    D7       -0.02593  -0.00001  -0.00104  -0.00008  -0.00112  -0.02704
    D8       -3.13422  -0.00002  -0.00096  -0.00002  -0.00098  -3.13520
    D9        0.02015   0.00000   0.00128  -0.00001   0.00127   0.02141
   D10        3.12785   0.00001   0.00120  -0.00007   0.00113   3.12898
   D11        3.12614   0.00000   0.00028   0.00008   0.00037   3.12651
   D12        1.03394   0.00000   0.00024   0.00008   0.00032   1.03426
   D13       -1.09411   0.00000   0.00024   0.00011   0.00035  -1.09376
   D14        0.98127   0.00000   0.00015   0.00002   0.00017   0.98144
   D15       -1.11093   0.00000   0.00011   0.00002   0.00013  -1.11080
   D16        3.04420   0.00000   0.00011   0.00005   0.00016   3.04436
   D17       -1.11192   0.00000   0.00017   0.00008   0.00025  -1.11167
   D18        3.07906   0.00000   0.00013   0.00008   0.00021   3.07927
   D19        0.95102   0.00000   0.00013   0.00010   0.00023   0.95125
   D20        2.43260   0.00000   0.00120   0.00029   0.00150   2.43410
   D21       -1.81362   0.00000   0.00124   0.00027   0.00151  -1.81211
   D22        0.20183   0.00000   0.00111   0.00032   0.00144   0.20327
   D23       -1.64828   0.00000   0.00139   0.00038   0.00177  -1.64651
   D24        0.38869   0.00000   0.00143   0.00035   0.00179   0.39047
   D25        2.40414   0.00000   0.00130   0.00041   0.00171   2.40585
   D26        0.45950   0.00000   0.00139   0.00038   0.00177   0.46127
   D27        2.49647   0.00000   0.00143   0.00035   0.00178   2.49825
   D28       -1.77127   0.00000   0.00130   0.00041   0.00171  -1.76956
   D29       -0.16212   0.00000  -0.00048  -0.00027  -0.00076  -0.16287
   D30       -1.87638   0.00000  -0.00099  -0.00027  -0.00126  -1.87764
   D31        2.69908   0.00000  -0.00065  -0.00016  -0.00081   2.69827
   D32        1.02371   0.00000  -0.00100  -0.00036  -0.00136   1.02236
   D33       -2.35039   0.00000  -0.00052  -0.00021  -0.00073  -2.35112
   D34        2.21854   0.00000  -0.00103  -0.00021  -0.00124   2.21730
   D35        0.51081   0.00000  -0.00068  -0.00010  -0.00078   0.51003
   D36       -1.16456   0.00000  -0.00103  -0.00030  -0.00133  -1.16589
   D37        1.91582   0.00000  -0.00056  -0.00023  -0.00079   1.91503
   D38        0.20156   0.00000  -0.00107  -0.00023  -0.00130   0.20027
   D39       -1.50617   0.00000  -0.00072  -0.00011  -0.00084  -1.50700
   D40        3.10165   0.00000  -0.00107  -0.00032  -0.00139   3.10026
   D41        0.08177   0.00000  -0.00042   0.00016  -0.00025   0.08152
   D42        1.78476   0.00000  -0.00129   0.00023  -0.00105   1.78371
   D43       -1.70387   0.00000  -0.00027  -0.00002  -0.00029  -1.70416
   D44       -2.72343   0.00000  -0.00138   0.00031  -0.00107  -2.72450
   D45       -2.52776   0.00000  -0.00092   0.00000  -0.00092  -2.52868
   D46        1.68279   0.00000  -0.00084  -0.00001  -0.00085   1.68194
   D47       -0.32815   0.00000  -0.00088   0.00002  -0.00085  -0.32900
   D48       -0.79323   0.00000  -0.00109   0.00019  -0.00090  -0.79413
   D49       -2.86586   0.00000  -0.00102   0.00019  -0.00083  -2.86669
   D50        1.40639   0.00000  -0.00105   0.00022  -0.00083   1.40556
   D51        2.00438   0.00000  -0.00006  -0.00005  -0.00011   2.00428
   D52       -0.06825   0.00000   0.00002  -0.00006  -0.00004  -0.06829
   D53       -2.07919   0.00000  -0.00001  -0.00003  -0.00004  -2.07923
   D54        0.24704   0.00000   0.00007  -0.00016  -0.00009   0.24695
   D55       -1.82560   0.00000   0.00015  -0.00017  -0.00002  -1.82562
   D56        2.44665   0.00000   0.00011  -0.00013  -0.00002   2.44663
   D57        1.62518   0.00000   0.00060   0.00027   0.00087   1.62605
   D58        2.78243   0.00000   0.00014   0.00018   0.00032   2.78275
   D59       -1.75991   0.00001   0.00057   0.00018   0.00075  -1.75915
   D60       -0.11779   0.00000   0.00044   0.00004   0.00048  -0.11732
   D61        1.24609   0.00000   0.00104  -0.00022   0.00082   1.24691
   D62       -2.91724   0.00000   0.00095  -0.00021   0.00074  -2.91650
   D63       -0.83382   0.00000   0.00106  -0.00025   0.00081  -0.83301
   D64       -1.87377   0.00000   0.00103  -0.00025   0.00077  -1.87300
   D65        0.24608   0.00000   0.00094  -0.00024   0.00070   0.24677
   D66        2.32950   0.00000   0.00104  -0.00028   0.00076   2.33026
   D67       -3.11055  -0.00001  -0.00014  -0.00006  -0.00021  -3.11076
   D68        0.00923   0.00000  -0.00013  -0.00003  -0.00016   0.00907
   D69       -0.04390   0.00000  -0.00090   0.00011  -0.00080  -0.04470
   D70        3.12119   0.00000  -0.00092   0.00007  -0.00085   3.12034
   D71       -3.08735   0.00000  -0.00021   0.00018  -0.00003  -3.08738
   D72        1.09953   0.00000  -0.00025   0.00023  -0.00002   1.09950
   D73       -1.00942   0.00000  -0.00023   0.00022  -0.00001  -1.00942
   D74        1.11847   0.00000  -0.00003   0.00013   0.00010   1.11857
   D75       -0.97784   0.00000  -0.00007   0.00017   0.00010  -0.97774
   D76       -3.08678   0.00000  -0.00005   0.00017   0.00012  -3.08666
   D77       -1.02426   0.00000  -0.00016   0.00016   0.00001  -1.02425
   D78       -3.12057   0.00000  -0.00020   0.00021   0.00001  -3.12056
   D79        1.05367   0.00000  -0.00018   0.00021   0.00003   1.05370
   D80       -0.31371   0.00000  -0.00045   0.00024  -0.00021  -0.31392
   D81        1.68380   0.00000  -0.00056   0.00021  -0.00035   1.68345
   D82       -2.55816   0.00000  -0.00053   0.00023  -0.00030  -2.55846
   D83        1.78957   0.00000  -0.00068   0.00031  -0.00038   1.78919
   D84       -2.49611   0.00000  -0.00080   0.00028  -0.00052  -2.49663
   D85       -0.45488   0.00000  -0.00076   0.00030  -0.00046  -0.45535
   D86       -2.36436   0.00000  -0.00058   0.00030  -0.00029  -2.36465
   D87       -0.36685   0.00000  -0.00070   0.00027  -0.00043  -0.36728
   D88        1.67438   0.00000  -0.00067   0.00029  -0.00038   1.67400
         Item               Value     Threshold  Converged?
 Maximum Force            0.000033     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.004917     0.001800     NO 
 RMS     Displacement     0.000942     0.001200     YES
 Predicted change in Energy=-8.162450D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:18:24 2021, MaxMem=  4294967296 cpu:        60.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.655172   -0.362827   -1.140175
      2          6           0       -2.856834    0.773318   -0.156564
      3          6           0       -4.106985    0.625223    0.704619
      4          1           0       -4.164137    1.467554    1.384879
      5          1           0       -4.078350   -0.292464    1.284167
      6          1           0       -5.016119    0.633314    0.112370
      7          7           0       -1.629295    0.894821    0.646409
      8          1           0       -2.945177    1.667563   -0.770043
      9          1           0       -1.409663    1.869953    0.784902
     10          1           0       -1.774872    0.501994    1.567345
     11          8           0       -3.647381   -0.766099   -1.880137
     12          1           0       -4.471634   -0.302217   -1.717606
     13          8           0       -1.567956   -0.896171   -1.288033
     14         29           0       -0.083487   -0.212803   -0.134976
     15         17           0       -0.019946   -1.998899    1.537009
     16          6           0        2.386157   -0.327253   -1.384926
     17          6           0        2.663061    0.776908   -0.397670
     18          6           0        2.778648    2.111845   -1.128614
     19          1           0        3.032115    2.889618   -0.416018
     20          1           0        1.841972    2.369642   -1.613833
     21          1           0        3.561550    2.065632   -1.876244
     22          7           0        1.556162    0.788498    0.573171
     23          1           0        3.603962    0.553464    0.095238
     24          1           0        1.808028    0.267146    1.402262
     25          1           0        1.374789    1.733551    0.877886
     26          8           0        3.392081   -0.638565   -2.146145
     27          1           0        3.151763   -1.328749   -2.774505
     28          8           0        1.294469   -0.868069   -1.475807
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516240   0.000000
     3  C    2.547011   1.525269   0.000000
     4  H    3.464559   2.137066   1.084224   0.000000
     5  H    2.812085   2.168802   1.085747   1.764984   0.000000
     6  H    2.852234   2.180468   1.085057   1.743878   1.763402
     7  N    2.413707   1.471863   2.492994   2.701626   2.795399
     8  H    2.084126   1.088041   2.147300   2.483859   3.057052
     9  H    3.200393   2.045304   2.971757   2.847634   3.470908
    10  H    2.975485   2.053320   2.489624   2.583444   2.453031
    11  O    1.301788   2.442432   2.971191   3.989558   3.228450
    12  H    1.906997   2.490223   2.619215   3.584976   3.027443
    13  O    1.219982   2.393454   3.568188   4.412687   3.644551
    14  Cu   2.765229   2.943527   4.194728   4.667468   4.240194
    15  Cl   4.097372   4.312923   4.927755   5.404975   4.409817
    16  C    5.047392   5.496279   6.887256   7.334814   6.993934
    17  C    5.489436   5.525159   6.860872   7.089789   7.029848
    18  C    5.970806   5.873260   7.278923   7.411815   7.656411
    19  H    6.591512   6.263047   7.572982   7.553246   7.973392
    20  H    5.283468   5.172103   6.618784   6.773431   7.108827
    21  H    6.714673   6.769270   8.218397   8.407071   8.597493
    22  N    4.690036   4.472949   5.667025   5.817371   5.781152
    23  H    6.445353   6.469437   7.735321   7.927300   7.819658
    24  H    5.175037   4.944400   5.966767   6.091637   5.914098
    25  H    4.970710   4.460803   5.595378   5.568437   5.831512
    26  O    6.136552   6.708262   8.121576   8.602342   8.227646
    27  H    6.109380   6.882988   8.283219   8.868042   8.355910
    28  O    3.995945   4.654876   6.013309   6.590526   6.067616
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438628   0.000000
     8  H    2.477322   2.082069   0.000000
     9  H    3.871447   1.009109   2.194680   0.000000
    10  H    3.555260   1.011746   2.862088   1.617685   0.000000
    11  O    2.793185   3.635212   2.765521   4.365614   4.123043
    12  H    2.126145   3.885918   2.666079   4.511822   4.325527
    13  O    4.023715   2.636945   2.955974   3.460283   3.186043
    14  Cu   5.010784   2.055947   3.482579   2.634918   2.503921
    15  Cl   5.824078   3.428818   5.227084   4.179114   3.055349
    16  C    7.613033   4.663007   5.725425   4.893272   5.168919
    17  C    7.697439   4.419086   5.690717   4.379533   4.861288
    18  C    8.030223   4.905284   5.752228   4.611074   5.531217
    19  H    8.375211   5.180416   6.111200   4.712888   5.722028
    20  H    7.282034   4.396986   4.911384   4.071455   5.166195
    21  H    8.920904   5.888926   6.612083   5.642069   6.540694
    22  N    6.590243   3.188072   4.779020   3.163937   3.488017
    23  H    8.620467   5.273262   6.699339   5.229265   5.576881
    24  H    6.954631   3.574980   5.410456   3.647418   3.594382
    25  H    6.529950   3.127550   4.624082   2.789342   3.451442
    26  O    8.798658   5.946751   6.882784   6.159582   6.464387
    27  H    8.882456   6.285334   7.082967   6.611178   6.817259
    28  O    6.678321   4.019948   4.990203   4.463172   4.534171
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959685   0.000000
    13  O    2.165991   2.994773   0.000000
    14  Cu   4.006628   4.665678   2.000045   0.000000
    15  Cl   5.133709   5.769642   3.404879   2.447389   0.000000
    16  C    6.069712   6.865902   3.996006   2.770309   4.137805
    17  C    6.663352   7.335572   4.636102   2.931222   4.318173
    18  C    7.081045   7.664281   5.288340   3.818785   5.642330
    19  H    7.753940   8.257614   6.021068   4.405789   6.084981
    20  H    6.327463   6.856473   4.732789   3.544493   5.699008
    21  H    7.745154   8.376391   5.952319   4.637841   6.402954
    22  N    5.959225   6.540004   4.007781   2.047566   3.344052
    23  H    7.630552   8.320688   5.546495   3.773253   4.661113
    24  H    6.450057   7.035049   4.470824   2.484207   2.914552
    25  H    6.251171   6.712794   4.501821   2.634531   4.038678
    26  O    7.045641   7.882563   5.040306   4.038025   5.201737
    27  H    6.880758   7.764470   4.967139   4.321954   5.394255
    28  O    4.959412   5.798845   2.868715   2.031247   3.476137
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506825   0.000000
    18  C    2.483736   1.526334   0.000000
    19  H    3.421155   2.144780   1.084882   0.000000
    20  H    2.760757   2.165650   1.085937   1.766798   0.000000
    21  H    2.710875   2.157376   1.083523   1.758270   1.765851
    22  N    2.401652   1.472376   2.478263   2.751661   2.713796
    23  H    2.109406   1.085440   2.146511   2.458864   3.053528
    24  H    2.907913   2.056865   3.278772   3.417878   3.676747
    25  H    3.223367   2.049842   2.477895   2.399460   2.613720
    26  O    1.299328   2.364783   2.996069   3.946010   3.425712
    27  H    1.876187   3.212781   3.832213   4.834397   4.091553
    28  O    1.221689   2.396116   3.347121   4.273497   3.286576
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413544   0.000000
    23  H    2.484993   2.115926   0.000000
    24  H    4.130132   1.011255   2.239568   0.000000
    25  H    3.532341   1.009392   2.640900   1.616481   0.000000
    26  O    2.722912   3.577959   2.547474   3.990079   4.340641
    27  H    3.535056   4.270317   3.461594   4.668821   5.086775
    28  O    3.729156   2.647831   3.134118   3.136198   3.509238
                   26         27         28
    26  O    0.000000
    27  H    0.963816   0.000000
    28  O    2.214046   2.312657   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.41D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.365038   -0.866998    0.751097
      2          6           0       -2.633326   -0.770999   -0.738127
      3          6           0       -3.994314   -0.172979   -1.079495
      4          1           0       -4.095256   -0.127897   -2.158068
      5          1           0       -4.095346    0.829711   -0.675450
      6          1           0       -4.813582   -0.780440   -0.709170
      7          7           0       -1.520160   -0.025346   -1.347423
      8          1           0       -2.588111   -1.795636   -1.101321
      9          1           0       -1.266931   -0.451860   -2.226207
     10          1           0       -1.810110    0.919789   -1.562549
     11          8           0       -3.269640   -1.364609    1.544022
     12          1           0       -4.080999   -1.621891    1.100741
     13          8           0       -1.299387   -0.520192    1.233249
     14         29           0        0.052301    0.214432   -0.044815
     15         17           0       -0.209826    2.602301    0.423250
     16          6           0        2.657382   -0.368621    0.695600
     17          6           0        2.860268   -0.183195   -0.785945
     18          6           0        3.147711   -1.529792   -1.444542
     19          1           0        3.346105   -1.377156   -2.500151
     20          1           0        2.300769   -2.201099   -1.338271
     21          1           0        4.020282   -1.989954   -0.996330
     22          7           0        1.635184    0.429780   -1.325687
     23          1           0        3.712278    0.474837   -0.924699
     24          1           0        1.743600    1.432723   -1.396318
     25          1           0        1.467637    0.096916   -2.263771
     26          8           0        3.737583   -0.653488    1.359129
     27          1           0        3.545764   -0.787928    2.294048
     28          8           0        1.559312   -0.280873    1.223867
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8049898      0.3157161      0.3010731
 Leave Link  202 at Thu Jul  1 14:18:24 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0331222864 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.32D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    298.270 Ang**2
 GePol: Cavity volume                                =    305.984 Ang**3
 Leave Link  301 at Thu Jul  1 14:18:24 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:18:26 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:18:26 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000460   -0.000011    0.000052 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 14:18:36 2021, MaxMem=  4294967296 cpu:       150.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.10D-14 for   2196.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.74D-15 for   1627    102.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for   2196.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.80D-11 for   1852   1799.
 E= -2747.58900020072    
 DIIS: error= 6.84D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58900020072     IErMin= 1 ErrMin= 6.84D-05
 ErrMax= 6.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=5.56D-05 MaxDP=3.01D-03              OVMax= 3.31D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.36D-05    CP:  1.00D+00
 E= -2747.58900357254     Delta-E=       -0.000003371815 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58900357254     IErMin= 2 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-01 0.107D+01
 Coeff:     -0.697D-01 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.84D-03 DE=-3.37D-06 OVMax= 9.32D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  1.00D+00  1.12D+00
 E= -2747.58900370899     Delta-E=       -0.000000136449 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900370899     IErMin= 3 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 2.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-01 0.165D+00 0.855D+00
 Coeff:     -0.200D-01 0.165D+00 0.855D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=5.86D-04 DE=-1.36D-07 OVMax= 3.10D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  1.00D+00  1.14D+00  9.12D-01
 E= -2747.58900371781     Delta-E=       -0.000000008825 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58900371781     IErMin= 4 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 3.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.757D-03-0.935D-01 0.478D+00 0.615D+00
 Coeff:      0.757D-03-0.935D-01 0.478D+00 0.615D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=3.49D-04 DE=-8.82D-09 OVMax= 2.51D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.95D-07    CP:  1.00D+00  1.14D+00  9.91D-01  6.86D-01
 E= -2747.58900372458     Delta-E=       -0.000000006772 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900372458     IErMin= 5 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 2.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-02-0.524D-01 0.165D+00 0.274D+00 0.611D+00
 Coeff:      0.149D-02-0.524D-01 0.165D+00 0.274D+00 0.611D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.00D-07 MaxDP=1.24D-04 DE=-6.77D-09 OVMax= 1.92D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.00D+00  1.14D+00  9.97D-01  8.32D-01  9.23D-01
 E= -2747.58900372635     Delta-E=       -0.000000001766 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58900372635     IErMin= 6 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.212D-01-0.138D+00-0.156D+00 0.158D+00 0.111D+01
 Coeff:      0.102D-03 0.212D-01-0.138D+00-0.156D+00 0.158D+00 0.111D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.47D-07 MaxDP=6.91D-05 DE=-1.77D-09 OVMax= 3.71D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  1.00D+00  1.14D+00  1.02D+00  8.89D-01  1.39D+00
                    CP:  1.86D+00
 E= -2747.58900372944     Delta-E=       -0.000000003090 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58900372944     IErMin= 7 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.396D-01-0.128D+00-0.202D+00-0.406D+00 0.965D-01
 Coeff-Com:  0.160D+01
 Coeff:     -0.105D-02 0.396D-01-0.128D+00-0.202D+00-0.406D+00 0.965D-01
 Coeff:      0.160D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.18D-04 DE=-3.09D-09 OVMax= 6.22D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.00D+00  1.14D+00  1.00D+00  1.07D+00  2.08D+00
                    CP:  3.00D+00  2.45D+00
 E= -2747.58900373349     Delta-E=       -0.000000004054 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58900373349     IErMin= 8 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-03 0.258D-02 0.694D-01 0.434D-01-0.408D+00-0.120D+01
 Coeff-Com:  0.104D+01 0.145D+01
 Coeff:     -0.805D-03 0.258D-02 0.694D-01 0.434D-01-0.408D+00-0.120D+01
 Coeff:      0.104D+01 0.145D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=1.83D-04 DE=-4.05D-09 OVMax= 9.23D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.92D-07    CP:  1.00D+00  1.14D+00  1.01D+00  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900373784     Delta-E=       -0.000000004347 Rises=F Damp=F
 DIIS: error= 6.44D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58900373784     IErMin= 9 ErrMin= 6.44D-07
 ErrMax= 6.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 7.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-03-0.295D-01 0.141D+00 0.182D+00 0.658D-01-0.882D+00
 Coeff-Com: -0.576D+00 0.924D+00 0.117D+01
 Coeff:      0.303D-03-0.295D-01 0.141D+00 0.182D+00 0.658D-01-0.882D+00
 Coeff:     -0.576D+00 0.924D+00 0.117D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=1.80D-04 DE=-4.35D-09 OVMax= 8.59D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00  1.14D+00  1.04D+00  1.42D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.58900373972     Delta-E=       -0.000000001881 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58900373972     IErMin=10 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.978D-02 0.328D-01 0.495D-01 0.863D-01-0.970D-01
 Coeff-Com: -0.322D+00 0.560D-01 0.357D+00 0.847D+00
 Coeff:      0.221D-03-0.978D-02 0.328D-01 0.495D-01 0.863D-01-0.970D-01
 Coeff:     -0.322D+00 0.560D-01 0.357D+00 0.847D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=3.44D-05 DE=-1.88D-09 OVMax= 1.27D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.45D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.57D+00  1.16D+00
 E= -2747.58900373985     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58900373985     IErMin=11 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-04 0.514D-02-0.259D-01-0.327D-01-0.117D-03 0.165D+00
 Coeff-Com:  0.990D-01-0.198D+00-0.209D+00 0.104D+00 0.109D+01
 Coeff:     -0.414D-04 0.514D-02-0.259D-01-0.327D-01-0.117D-03 0.165D+00
 Coeff:      0.990D-01-0.198D+00-0.209D+00 0.104D+00 0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.45D-05 DE=-1.29D-10 OVMax= 5.85D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.21D+00
                    CP:  1.74D+00
 E= -2747.58900373989     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58900373989     IErMin=12 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 2.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-04 0.424D-02-0.138D-01-0.202D-01-0.356D-01 0.267D-01
 Coeff-Com:  0.145D+00-0.139D-01-0.154D+00-0.377D+00-0.463D-01 0.148D+01
 Coeff:     -0.998D-04 0.424D-02-0.138D-01-0.202D-01-0.356D-01 0.267D-01
 Coeff:      0.145D+00-0.139D-01-0.154D+00-0.377D+00-0.463D-01 0.148D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.49D-05 DE=-4.18D-11 OVMax= 6.70D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00  1.23D+00
                    CP:  2.74D+00  2.57D+00
 E= -2747.58900373984     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58900373989     IErMin=13 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-05-0.578D-02 0.333D-01 0.424D-01-0.199D-01-0.249D+00
 Coeff-Com: -0.816D-01 0.320D+00 0.238D+00-0.368D+00-0.184D+01 0.844D+00
 Coeff-Com:  0.209D+01
 Coeff:      0.542D-05-0.578D-02 0.333D-01 0.424D-01-0.199D-01-0.249D+00
 Coeff:     -0.816D-01 0.320D+00 0.238D+00-0.368D+00-0.184D+01 0.844D+00
 Coeff:      0.209D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=3.41D-05 DE= 5.28D-11 OVMax= 1.59D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.14D+00  1.04D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900373992     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58900373992     IErMin=14 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.538D-04-0.347D-02 0.138D-01 0.205D-01 0.140D-01-0.558D-01
 Coeff-Com: -0.109D+00 0.800D-01 0.126D+00 0.139D+00-0.370D+00-0.613D+00
 Coeff-Com:  0.438D+00 0.132D+01
 Coeff:      0.538D-04-0.347D-02 0.138D-01 0.205D-01 0.140D-01-0.558D-01
 Coeff:     -0.109D+00 0.800D-01 0.126D+00 0.139D+00-0.370D+00-0.613D+00
 Coeff:      0.438D+00 0.132D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.07D-05 DE=-8.37D-11 OVMax= 9.76D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00  1.14D+00  1.04D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2747.58900373999     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58900373999     IErMin=15 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-13 BMatP= 3.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04 0.586D-03-0.513D-02-0.516D-02 0.751D-02 0.524D-01
 Coeff-Com: -0.113D-01-0.586D-01-0.297D-01 0.137D+00 0.375D+00-0.386D+00
 Coeff-Com: -0.421D+00 0.353D+00 0.992D+00
 Coeff:      0.129D-04 0.586D-03-0.513D-02-0.516D-02 0.751D-02 0.524D-01
 Coeff:     -0.113D-01-0.586D-01-0.297D-01 0.137D+00 0.375D+00-0.386D+00
 Coeff:     -0.421D+00 0.353D+00 0.992D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.32D-08 MaxDP=6.01D-06 DE=-6.91D-11 OVMax= 2.88D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.60D-09    CP:  1.00D+00  1.14D+00  1.04D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.89D+00  1.42D+00
 E= -2747.58900374009     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 8.11D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58900374009     IErMin=16 ErrMin= 8.11D-09
 ErrMax= 8.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 6.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-05 0.126D-02-0.643D-02-0.807D-02-0.742D-03 0.430D-01
 Coeff-Com:  0.231D-01-0.503D-01-0.511D-01 0.310D-01 0.293D+00-0.315D-01
 Coeff-Com: -0.335D+00-0.173D+00 0.513D+00 0.751D+00
 Coeff:     -0.845D-05 0.126D-02-0.643D-02-0.807D-02-0.742D-03 0.430D-01
 Coeff:      0.231D-01-0.503D-01-0.511D-01 0.310D-01 0.293D+00-0.315D-01
 Coeff:     -0.335D+00-0.173D+00 0.513D+00 0.751D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=2.95D-06 DE=-1.00D-10 OVMax= 8.32D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.59D-09    CP:  1.00D+00  1.14D+00  1.04D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.58D+00
                    CP:  1.30D+00
 E= -2747.58900373998     Delta-E=        0.000000000112 Rises=F Damp=F
 DIIS: error= 3.20D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58900374009     IErMin=17 ErrMin= 3.20D-09
 ErrMax= 3.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 2.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-05 0.233D-03-0.848D-03-0.117D-02-0.186D-02 0.299D-02
 Coeff-Com:  0.768D-02-0.281D-02-0.929D-02-0.145D-01 0.167D-01 0.527D-01
 Coeff-Com: -0.181D-01-0.987D-01-0.367D-01 0.191D+00 0.913D+00
 Coeff:     -0.435D-05 0.233D-03-0.848D-03-0.117D-02-0.186D-02 0.299D-02
 Coeff:      0.768D-02-0.281D-02-0.929D-02-0.145D-01 0.167D-01 0.527D-01
 Coeff:     -0.181D-01-0.987D-01-0.367D-01 0.191D+00 0.913D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.77D-09 MaxDP=5.16D-07 DE= 1.12D-10 OVMax= 1.79D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58900374     A.U. after   17 cycles
            NFock= 17  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154166244D+03 PE=-9.643017901998D+03 EE= 2.588241609728D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:21:12 2021, MaxMem=  4294967296 cpu:      2438.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15066595D+03


 **** Warning!!: The largest beta MO coefficient is  0.15010541D+03

 Leave Link  801 at Thu Jul  1 14:21:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:21:14 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:21:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:25:34 2021, MaxMem=  4294967296 cpu:      4136.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.37D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 7.36D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-03 3.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-05 8.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.14D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.63D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.54D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.17D-15 4.76D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.98D-15 7.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:43:25 2021, MaxMem=  4294967296 cpu:     16870.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Thu Jul  1 14:43:35 2021, MaxMem=  4294967296 cpu:       151.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:43:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:47:07 2021, MaxMem=  4294967296 cpu:      3358.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.74622136D-01-4.48512824D+00-4.02705173D+00
 Polarizability= 1.77249139D+02 1.45888292D+00 1.41891869D+02
                 9.55474743D-01 2.11330788D-01 1.46930483D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001252   -0.000002209   -0.000002472
      2        6           0.000001454   -0.000000763   -0.000001240
      3        6           0.000000669   -0.000010734    0.000002410
      4        1          -0.000001347   -0.000012512    0.000004094
      5        1           0.000000831   -0.000011428   -0.000002238
      6        1           0.000001600   -0.000006391    0.000001237
      7        7          -0.000000689   -0.000002812    0.000000414
      8        1          -0.000000913   -0.000003360    0.000006110
      9        1          -0.000003252   -0.000005141    0.000004223
     10        1           0.000000896   -0.000007560    0.000000570
     11        8           0.000001416    0.000000733   -0.000003465
     12        1          -0.000002921   -0.000007489   -0.000000526
     13        8           0.000002409    0.000000759   -0.000003871
     14       29           0.000001906    0.000000837   -0.000002016
     15       17           0.000004375   -0.000007210   -0.000007882
     16        6           0.000001406    0.000005359   -0.000002369
     17        6          -0.000000721    0.000005505   -0.000000359
     18        6          -0.000002375    0.000007162    0.000004568
     19        1          -0.000003847    0.000005562    0.000007340
     20        1          -0.000004104    0.000007386    0.000005532
     21        1          -0.000002770    0.000010919    0.000004085
     22        7          -0.000000434    0.000000787    0.000000284
     23        1           0.000000001    0.000004741   -0.000000713
     24        1           0.000000640   -0.000002081   -0.000001218
     25        1          -0.000001205   -0.000001128    0.000003658
     26        8           0.000001367    0.000011660   -0.000004897
     27        1           0.000002385    0.000013750   -0.000006506
     28        8           0.000001973    0.000005658   -0.000004750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013750 RMS     0.000004758
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:47:07 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000007056 RMS     0.000001253
 Search for a local minimum.
 Step number  10 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12531D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.62D-07 DEPred=-8.16D-08 R=-3.21D+00
 Trust test=-3.21D+00 RLast= 9.16D-03 DXMaxT set to 2.12D-01
 ITU= -1 -1  1  1  0  0  0  1  1  0
     Eigenvalues ---    0.00111   0.00136   0.00223   0.00282   0.00291
     Eigenvalues ---    0.00301   0.00339   0.00425   0.00930   0.01138
     Eigenvalues ---    0.01240   0.01317   0.01754   0.01803   0.01974
     Eigenvalues ---    0.02816   0.02992   0.03159   0.03540   0.03617
     Eigenvalues ---    0.04174   0.04336   0.04480   0.04652   0.04762
     Eigenvalues ---    0.04800   0.04836   0.04888   0.04942   0.05026
     Eigenvalues ---    0.05338   0.05437   0.05609   0.05805   0.06486
     Eigenvalues ---    0.07739   0.08182   0.09355   0.09940   0.12151
     Eigenvalues ---    0.12964   0.13305   0.13412   0.13678   0.15649
     Eigenvalues ---    0.15957   0.16334   0.17144   0.17490   0.17787
     Eigenvalues ---    0.20752   0.21362   0.23820   0.25307   0.28922
     Eigenvalues ---    0.30406   0.31126   0.31908   0.33543   0.34059
     Eigenvalues ---    0.36148   0.36229   0.36243   0.36403   0.36453
     Eigenvalues ---    0.36539   0.37090   0.37151   0.47102   0.47317
     Eigenvalues ---    0.48023   0.48080   0.51175   0.51677   0.55209
     Eigenvalues ---    0.55839   0.80948   0.83054
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.24213883D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.67D-05 SmlDif=  1.00D-05
 RMS Error=  0.9275795009D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04652    0.07109   -0.17692    0.05263    0.00669
 Iteration  1 RMS(Cart)=  0.00031742 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 1.86D-03 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86528   0.00000  -0.00002   0.00000  -0.00002   2.86525
    R2        2.46002   0.00000   0.00000   0.00000   0.00000   2.46002
    R3        2.30543   0.00000   0.00000   0.00000   0.00000   2.30543
    R4        2.88234   0.00000  -0.00003   0.00000  -0.00002   2.88232
    R5        2.78142   0.00000  -0.00001   0.00000  -0.00001   2.78141
    R6        2.05610   0.00000   0.00000   0.00000   0.00000   2.05610
    R7        2.04889   0.00000   0.00000   0.00000   0.00000   2.04888
    R8        2.05177   0.00000   0.00000   0.00000   0.00000   2.05177
    R9        2.05046   0.00000   0.00000   0.00000   0.00000   2.05046
   R10        1.90694   0.00000   0.00000   0.00000   0.00000   1.90694
   R11        1.91192   0.00000   0.00000   0.00000   0.00000   1.91193
   R12        3.88518   0.00000  -0.00006   0.00002  -0.00004   3.88514
   R13        1.81354   0.00000   0.00001   0.00000   0.00001   1.81355
   R14        3.77954   0.00000   0.00007   0.00000   0.00007   3.77961
   R15        4.62489   0.00000   0.00007  -0.00001   0.00007   4.62496
   R16        3.86934   0.00000   0.00003  -0.00001   0.00002   3.86936
   R17        3.83850   0.00000  -0.00007   0.00003  -0.00005   3.83845
   R18        2.84749   0.00000   0.00000   0.00000   0.00000   2.84748
   R19        2.45537   0.00000   0.00000   0.00000   0.00000   2.45537
   R20        2.30866   0.00000   0.00000   0.00000   0.00000   2.30866
   R21        2.88435   0.00000   0.00000   0.00000   0.00000   2.88435
   R22        2.78239   0.00000  -0.00001   0.00000  -0.00001   2.78238
   R23        2.05118   0.00000   0.00000   0.00000   0.00000   2.05118
   R24        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R25        2.05212   0.00000   0.00000   0.00000   0.00000   2.05212
   R26        2.04756   0.00000   0.00000   0.00000   0.00000   2.04756
   R27        1.91099   0.00000   0.00000   0.00000   0.00000   1.91100
   R28        1.90748   0.00000   0.00000   0.00000   0.00000   1.90747
   R29        1.82135   0.00000   0.00000   0.00000   0.00000   1.82135
    A1        2.09381   0.00000  -0.00001   0.00000  -0.00002   2.09380
    A2        2.12320   0.00000  -0.00002   0.00000  -0.00002   2.12318
    A3        2.06567   0.00000   0.00003   0.00000   0.00003   2.06570
    A4        1.98507   0.00000   0.00005  -0.00001   0.00004   1.98512
    A5        1.88057   0.00000  -0.00001   0.00000   0.00000   1.88056
    A6        1.83473   0.00000  -0.00006   0.00001  -0.00005   1.83468
    A7        1.96445   0.00000   0.00004   0.00001   0.00004   1.96449
    A8        1.90879   0.00000   0.00000   0.00000   0.00000   1.90879
    A9        1.88333   0.00000  -0.00003  -0.00001  -0.00004   1.88329
   A10        1.89866   0.00000   0.00002   0.00000   0.00002   1.89868
   A11        1.94102   0.00000   0.00003   0.00001   0.00004   1.94106
   A12        1.95826   0.00000  -0.00001   0.00000  -0.00002   1.95824
   A13        1.89983   0.00000  -0.00001   0.00000  -0.00001   1.89982
   A14        1.86764   0.00000  -0.00002  -0.00001  -0.00003   1.86761
   A15        1.89626   0.00000   0.00000   0.00000   0.00000   1.89626
   A16        1.91364   0.00000  -0.00001  -0.00001  -0.00002   1.91362
   A17        1.92253   0.00000   0.00000   0.00000   0.00001   1.92254
   A18        1.95546   0.00000  -0.00003   0.00000  -0.00003   1.95543
   A19        1.85624   0.00000   0.00001  -0.00001   0.00000   1.85624
   A20        1.99228   0.00000   0.00003   0.00000   0.00003   1.99231
   A21        1.81827   0.00000   0.00000   0.00001   0.00001   1.81829
   A22        1.99174   0.00001  -0.00003   0.00000  -0.00003   1.99171
   A23        2.02885   0.00000  -0.00004   0.00000  -0.00003   2.02881
   A24        1.41530   0.00000   0.00001   0.00000   0.00000   1.41531
   A25        1.72445   0.00000  -0.00013   0.00003  -0.00010   1.72435
   A26        1.77949   0.00000  -0.00001   0.00002   0.00001   1.77950
   A27        2.77829   0.00000   0.00017  -0.00002   0.00015   2.77843
   A28        1.73531   0.00000  -0.00001   0.00001   0.00000   1.73531
   A29        2.86077   0.00000   0.00008  -0.00002   0.00006   2.86083
   A30        1.58352   0.00000   0.00007  -0.00002   0.00005   1.58357
   A31        1.67078   0.00000  -0.00006   0.00000  -0.00006   1.67073
   A32        1.77003   0.00000  -0.00003  -0.00001  -0.00004   1.76999
   A33        1.41296   0.00000   0.00001  -0.00001   0.00000   1.41296
   A34        2.00110   0.00000   0.00001   0.00000   0.00001   2.00111
   A35        2.13807   0.00000  -0.00001  -0.00001  -0.00001   2.13806
   A36        2.14380   0.00000   0.00000   0.00000   0.00000   2.14380
   A37        1.91882   0.00000  -0.00002  -0.00001  -0.00003   1.91879
   A38        1.87510   0.00000  -0.00001   0.00000  -0.00001   1.87509
   A39        1.88176   0.00000   0.00001   0.00001   0.00002   1.88178
   A40        1.94530   0.00000   0.00000  -0.00001   0.00000   1.94530
   A41        1.90908   0.00000   0.00000   0.00001   0.00001   1.90909
   A42        1.93249   0.00000   0.00001   0.00001   0.00001   1.93251
   A43        1.90727   0.00000   0.00000   0.00001   0.00001   1.90728
   A44        1.93509   0.00000   0.00000  -0.00001  -0.00001   1.93508
   A45        1.92607   0.00000   0.00000   0.00000   0.00000   1.92607
   A46        1.90162   0.00000   0.00000   0.00000   0.00000   1.90161
   A47        1.89123   0.00000   0.00000   0.00000   0.00000   1.89124
   A48        1.90187   0.00000   0.00000   0.00001   0.00001   1.90187
   A49        1.94993   0.00000  -0.00001  -0.00001  -0.00002   1.94992
   A50        1.80378   0.00000  -0.00001  -0.00001  -0.00002   1.80376
   A51        2.00244   0.00000   0.00001   0.00002   0.00002   2.00247
   A52        1.92762   0.00000   0.00000   0.00000   0.00000   1.92762
   A53        1.91931   0.00000   0.00001   0.00000   0.00001   1.91932
   A54        1.85453   0.00000   0.00001   0.00000   0.00000   1.85453
   A55        1.93958   0.00000   0.00000   0.00000   0.00000   1.93959
   A56        1.99795   0.00000   0.00001  -0.00001   0.00001   1.99796
    D1        0.83048   0.00000  -0.00068   0.00000  -0.00068   0.82980
    D2        3.02086   0.00000  -0.00061   0.00000  -0.00060   3.02026
    D3       -1.25708   0.00000  -0.00067   0.00000  -0.00068  -1.25775
    D4       -2.34568   0.00000  -0.00073   0.00001  -0.00072  -2.34640
    D5       -0.15530   0.00000  -0.00065   0.00001  -0.00064  -0.15594
    D6        1.84995   0.00000  -0.00072   0.00001  -0.00071   1.84924
    D7       -0.02704   0.00000  -0.00038  -0.00002  -0.00040  -0.02744
    D8       -3.13520   0.00000  -0.00033  -0.00003  -0.00036  -3.13556
    D9        0.02141   0.00000   0.00054   0.00000   0.00054   0.02195
   D10        3.12898   0.00000   0.00049   0.00001   0.00050   3.12948
   D11        3.12651   0.00000  -0.00001  -0.00008  -0.00010   3.12641
   D12        1.03426   0.00000  -0.00003  -0.00009  -0.00012   1.03415
   D13       -1.09376   0.00000  -0.00004  -0.00009  -0.00013  -1.09389
   D14        0.98144   0.00000  -0.00007  -0.00009  -0.00016   0.98128
   D15       -1.11080   0.00000  -0.00009  -0.00009  -0.00017  -1.11098
   D16        3.04436   0.00000  -0.00010  -0.00009  -0.00019   3.04417
   D17       -1.11167   0.00000  -0.00005  -0.00008  -0.00013  -1.11180
   D18        3.07927   0.00000  -0.00007  -0.00008  -0.00015   3.07912
   D19        0.95125   0.00000  -0.00008  -0.00008  -0.00016   0.95108
   D20        2.43410   0.00000   0.00045  -0.00003   0.00042   2.43452
   D21       -1.81211   0.00000   0.00045  -0.00004   0.00041  -1.81170
   D22        0.20327   0.00000   0.00043  -0.00002   0.00041   0.20368
   D23       -1.64651   0.00000   0.00053  -0.00003   0.00050  -1.64601
   D24        0.39047   0.00000   0.00053  -0.00004   0.00049   0.39096
   D25        2.40585   0.00000   0.00052  -0.00002   0.00049   2.40634
   D26        0.46127   0.00000   0.00053  -0.00003   0.00050   0.46177
   D27        2.49825   0.00000   0.00053  -0.00004   0.00049   2.49874
   D28       -1.76956   0.00000   0.00052  -0.00002   0.00049  -1.76907
   D29       -0.16287   0.00000  -0.00018   0.00002  -0.00016  -0.16303
   D30       -1.87764   0.00000  -0.00018   0.00001  -0.00017  -1.87781
   D31        2.69827   0.00000  -0.00009   0.00000  -0.00009   2.69818
   D32        1.02236   0.00000  -0.00016  -0.00003  -0.00019   1.02217
   D33       -2.35112   0.00000  -0.00017   0.00003  -0.00014  -2.35126
   D34        2.21730   0.00000  -0.00018   0.00002  -0.00015   2.21714
   D35        0.51003   0.00000  -0.00008   0.00001  -0.00007   0.50996
   D36       -1.16589   0.00000  -0.00015  -0.00002  -0.00017  -1.16606
   D37        1.91503   0.00000  -0.00019   0.00003  -0.00016   1.91487
   D38        0.20027   0.00000  -0.00020   0.00002  -0.00017   0.20009
   D39       -1.50700   0.00000  -0.00010   0.00001  -0.00009  -1.50709
   D40        3.10026   0.00000  -0.00017  -0.00002  -0.00019   3.10007
   D41        0.08152   0.00000  -0.00019  -0.00001  -0.00020   0.08133
   D42        1.78371   0.00000  -0.00032   0.00002  -0.00030   1.78341
   D43       -1.70416   0.00000  -0.00021  -0.00007  -0.00028  -1.70444
   D44       -2.72450   0.00000  -0.00034   0.00001  -0.00033  -2.72484
   D45       -2.52868   0.00000  -0.00023   0.00009  -0.00013  -2.52881
   D46        1.68194   0.00000  -0.00022   0.00010  -0.00012   1.68182
   D47       -0.32900   0.00000  -0.00022   0.00010  -0.00012  -0.32912
   D48       -0.79413   0.00000  -0.00019   0.00015  -0.00004  -0.79417
   D49       -2.86669   0.00000  -0.00018   0.00016  -0.00002  -2.86671
   D50        1.40556   0.00000  -0.00018   0.00016  -0.00003   1.40553
   D51        2.00428   0.00000  -0.00008   0.00006  -0.00002   2.00426
   D52       -0.06829   0.00000  -0.00007   0.00006   0.00000  -0.06829
   D53       -2.07923   0.00000  -0.00007   0.00006  -0.00001  -2.07923
   D54        0.24695   0.00000  -0.00005   0.00007   0.00002   0.24696
   D55       -1.82562   0.00000  -0.00004   0.00008   0.00003  -1.82558
   D56        2.44663   0.00000  -0.00005   0.00008   0.00003   2.44666
   D57        1.62605   0.00000   0.00015   0.00000   0.00016   1.62620
   D58        2.78275   0.00000   0.00017  -0.00004   0.00013   2.78288
   D59       -1.75915   0.00000   0.00018  -0.00004   0.00014  -1.75901
   D60       -0.11732   0.00000   0.00012  -0.00004   0.00009  -0.11723
   D61        1.24691   0.00000   0.00014   0.00007   0.00021   1.24712
   D62       -2.91650   0.00000   0.00013   0.00005   0.00018  -2.91632
   D63       -0.83301   0.00000   0.00014   0.00006   0.00020  -0.83281
   D64       -1.87300   0.00000   0.00014   0.00008   0.00021  -1.87279
   D65        0.24677   0.00000   0.00012   0.00006   0.00019   0.24696
   D66        2.33026   0.00000   0.00013   0.00007   0.00021   2.33047
   D67       -3.11076   0.00000  -0.00003   0.00001  -0.00002  -3.11078
   D68        0.00907   0.00000  -0.00002   0.00000  -0.00003   0.00904
   D69       -0.04470   0.00000  -0.00017   0.00000  -0.00018  -0.04488
   D70        3.12034   0.00000  -0.00018   0.00001  -0.00017   3.12017
   D71       -3.08738   0.00000  -0.00003   0.00001  -0.00002  -3.08740
   D72        1.09950   0.00000  -0.00003   0.00001  -0.00002   1.09949
   D73       -1.00942   0.00000  -0.00003   0.00002  -0.00001  -1.00944
   D74        1.11857   0.00000  -0.00001   0.00002   0.00002   1.11858
   D75       -0.97774   0.00000  -0.00001   0.00003   0.00002  -0.97772
   D76       -3.08666   0.00000  -0.00001   0.00003   0.00002  -3.08664
   D77       -1.02425   0.00000  -0.00002   0.00001  -0.00001  -1.02426
   D78       -3.12056   0.00000  -0.00002   0.00002   0.00000  -3.12056
   D79        1.05370   0.00000  -0.00002   0.00002   0.00000   1.05370
   D80       -0.31392   0.00000   0.00000  -0.00009  -0.00009  -0.31401
   D81        1.68345   0.00000  -0.00003  -0.00010  -0.00012   1.68333
   D82       -2.55846   0.00000  -0.00001  -0.00010  -0.00012  -2.55857
   D83        1.78919   0.00000  -0.00003  -0.00011  -0.00014   1.78905
   D84       -2.49663   0.00000  -0.00005  -0.00012  -0.00017  -2.49680
   D85       -0.45535   0.00000  -0.00004  -0.00012  -0.00016  -0.45551
   D86       -2.36465   0.00000  -0.00002  -0.00010  -0.00012  -2.36477
   D87       -0.36728   0.00000  -0.00004  -0.00011  -0.00015  -0.36743
   D88        1.67400   0.00000  -0.00003  -0.00011  -0.00014   1.67386
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001856     0.001800     NO 
 RMS     Displacement     0.000317     0.001200     YES
 Predicted change in Energy=-2.966271D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:47:07 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.655234   -0.362937   -1.140126
      2          6           0       -2.856764    0.773293   -0.156607
      3          6           0       -4.107058    0.625601    0.704415
      4          1           0       -4.164034    1.467935    1.384684
      5          1           0       -4.078842   -0.292101    1.283960
      6          1           0       -5.016109    0.634034    0.112043
      7          7           0       -1.629278    0.894598    0.646465
      8          1           0       -2.944797    1.667500   -0.770183
      9          1           0       -1.409697    1.869700    0.785248
     10          1           0       -1.774889    0.501502    1.567283
     11          8           0       -3.647641   -0.766491   -1.879666
     12          1           0       -4.471994   -0.302959   -1.716624
     13          8           0       -1.567949   -0.896051   -1.288316
     14         29           0       -0.083446   -0.212761   -0.135195
     15         17           0       -0.019839   -1.999056    1.536627
     16          6           0        2.386275   -0.327166   -1.384962
     17          6           0        2.663111    0.776962   -0.397654
     18          6           0        2.778610    2.111920   -1.128575
     19          1           0        3.032009    2.889707   -0.415971
     20          1           0        1.841917    2.369649   -1.613796
     21          1           0        3.561524    2.065772   -1.876198
     22          7           0        1.556186    0.788451    0.573151
     23          1           0        3.604016    0.553568    0.095262
     24          1           0        1.808007    0.266972    1.402176
     25          1           0        1.374825    1.733465    0.877992
     26          8           0        3.392283   -0.638558   -2.146036
     27          1           0        3.152005   -1.328731   -2.774424
     28          8           0        1.294552   -0.867888   -1.476013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516227   0.000000
     3  C    2.547025   1.525257   0.000000
     4  H    3.464569   2.137068   1.084222   0.000000
     5  H    2.812094   2.168818   1.085747   1.764973   0.000000
     6  H    2.852300   2.180444   1.085057   1.743856   1.763402
     7  N    2.413688   1.471857   2.493013   2.701606   2.795536
     8  H    2.084078   1.088041   2.147288   2.483912   3.057058
     9  H    3.200484   2.045288   2.971544   2.847300   3.470798
    10  H    2.975286   2.053319   2.489770   2.583670   2.453217
    11  O    1.301786   2.442407   2.970936   3.989398   3.227926
    12  H    1.906978   2.490168   2.618555   3.584552   3.026250
    13  O    1.219983   2.393433   3.568400   4.412824   3.644989
    14  Cu   2.765236   2.943476   4.194908   4.667544   4.240694
    15  Cl   4.097218   4.312899   4.928160   5.405318   4.410560
    16  C    5.047577   5.496301   6.887427   7.334841   6.994435
    17  C    5.489574   5.525136   6.860951   7.089717   7.030267
    18  C    5.970905   5.873166   7.278834   7.411578   7.656650
    19  H    6.591573   6.262917   7.572828   7.552936   7.973574
    20  H    5.283536   5.171978   6.618619   6.773140   7.108959
    21  H    6.714797   6.769188   8.218321   8.406843   8.597753
    22  N    4.690103   4.472908   5.667105   5.817319   5.781555
    23  H    6.445493   6.469420   7.735433   7.927250   7.820132
    24  H    5.174998   4.944315   5.966865   6.091625   5.914519
    25  H    4.970823   4.460793   5.595403   5.568322   5.831828
    26  O    6.136797   6.708334   8.121779   8.602397   8.228160
    27  H    6.109641   6.883079   8.283462   8.868142   8.356449
    28  O    3.996074   4.654861   6.013499   6.590586   6.068142
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438623   0.000000
     8  H    2.477239   2.082032   0.000000
     9  H    3.871213   1.009109   2.194717   0.000000
    10  H    3.555389   1.011748   2.862164   1.617687   0.000000
    11  O    2.793041   3.635154   2.765729   4.365738   4.122676
    12  H    2.125568   3.885790   2.666607   4.511926   4.324994
    13  O    4.023925   2.636961   2.955667   3.460360   3.185973
    14  Cu   5.010923   2.055926   3.482229   2.634919   2.503913
    15  Cl   5.824544   3.428689   5.226890   4.178941   3.055148
    16  C    7.613162   4.663054   5.725118   4.893407   5.168920
    17  C    7.697443   4.419120   5.690383   4.379622   4.861348
    18  C    8.030001   4.905314   5.751811   4.611214   5.531315
    19  H    8.374907   5.180427   6.110766   4.712970   5.722158
    20  H    7.281717   4.397016   4.910939   4.071652   5.166287
    21  H    8.920693   5.888963   6.611663   5.642231   6.540780
    22  N    6.590260   3.188075   4.778715   3.163944   3.488080
    23  H    8.620517   5.273281   6.699014   5.229302   5.576933
    24  H    6.954692   3.574904   5.410154   3.647321   3.594358
    25  H    6.529890   3.127609   4.623847   2.789395   3.451602
    26  O    8.798834   5.946822   6.882547   6.159772   6.464375
    27  H    8.882693   6.285406   7.082752   6.611380   6.817218
    28  O    6.678483   4.019956   4.989836   4.463255   4.534131
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959689   0.000000
    13  O    2.166010   2.994776   0.000000
    14  Cu   4.006655   4.665663   2.000081   0.000000
    15  Cl   5.133344   5.769061   3.404933   2.447424   0.000000
    16  C    6.070082   6.866327   3.996106   2.770294   4.137666
    17  C    6.663647   7.335914   4.636175   2.931213   4.318094
    18  C    7.081390   7.664770   5.288287   3.818679   5.642228
    19  H    7.754220   8.258019   6.021011   4.405701   6.084934
    20  H    6.327821   6.857032   4.732644   3.544308   5.698849
    21  H    7.745566   8.376978   5.952268   4.637737   6.402839
    22  N    5.959360   6.540122   4.007845   2.047577   3.343999
    23  H    7.630822   8.320969   5.546613   3.773294   4.661089
    24  H    6.450010   7.034924   4.470845   2.484200   2.914443
    25  H    6.251370   6.712999   4.501907   2.634558   4.038638
    26  O    7.046124   7.883139   5.040426   4.038004   5.201494
    27  H    6.881272   7.765083   4.967262   4.321928   5.393986
    28  O    4.959687   5.799146   2.868787   2.031222   3.476084
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506822   0.000000
    18  C    2.483707   1.526335   0.000000
    19  H    3.421139   2.144788   1.084882   0.000000
    20  H    2.760707   2.165643   1.085936   1.766795   0.000000
    21  H    2.710843   2.157375   1.083524   1.758271   1.765855
    22  N    2.401636   1.472371   2.478258   2.751671   2.713774
    23  H    2.109420   1.085438   2.146517   2.458882   3.053527
    24  H    2.907841   2.056862   3.278811   3.417979   3.676750
    25  H    3.223382   2.049841   2.477932   2.399478   2.613792
    26  O    1.299326   2.364789   2.996156   3.946083   3.425817
    27  H    1.876187   3.212786   3.832274   4.834451   4.091625
    28  O    1.221691   2.396109   3.346998   4.273402   3.286371
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413537   0.000000
    23  H    2.484999   2.115929   0.000000
    24  H    4.130162   1.011255   2.239601   0.000000
    25  H    3.532370   1.009392   2.640855   1.616483   0.000000
    26  O    2.723023   3.577930   2.547432   3.989953   4.340664
    27  H    3.535133   4.270287   3.461569   4.668682   5.086802
    28  O    3.729030   2.647825   3.134177   3.136163   3.509247
                   26         27         28
    26  O    0.000000
    27  H    0.963818   0.000000
    28  O    2.214046   2.312656   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.12D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.365163   -0.866232    0.751763
      2          6           0       -2.633288   -0.771511   -0.737560
      3          6           0       -3.994365   -0.174135   -1.079641
      4          1           0       -4.095123   -0.129873   -2.158263
      5          1           0       -4.095808    0.828821   -0.676361
      6          1           0       -4.813523   -0.781583   -0.709053
      7          7           0       -1.520186   -0.026160   -1.347328
      8          1           0       -2.587758   -1.796446   -1.099868
      9          1           0       -1.267041   -0.453128   -2.225916
     10          1           0       -1.810159    0.918864   -1.562914
     11          8           0       -3.270046   -1.362735    1.545059
     12          1           0       -4.081589   -1.619763    1.101960
     13          8           0       -1.299389   -0.519444    1.233657
     14         29           0        0.052339    0.214263   -0.044948
     15         17           0       -0.209698    2.602497    0.421483
     16          6           0        2.657462   -0.368095    0.695808
     17          6           0        2.860288   -0.183789   -0.785882
     18          6           0        3.147639   -1.530913   -1.443440
     19          1           0        3.345978   -1.379123   -2.499181
     20          1           0        2.300671   -2.202094   -1.336591
     21          1           0        4.020216   -1.990758   -0.994913
     22          7           0        1.635187    0.428797   -1.326016
     23          1           0        3.712312    0.474106   -0.925192
     24          1           0        1.743569    1.431697   -1.397295
     25          1           0        1.467641    0.095318   -2.263882
     26          8           0        3.737713   -0.652270    1.359549
     27          1           0        3.545927   -0.785995    2.294579
     28          8           0        1.559381   -0.280116    1.224019
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8050571      0.3156984      0.3010711
 Leave Link  202 at Thu Jul  1 14:47:08 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.0334184318 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.48D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    298.266 Ang**2
 GePol: Cavity volume                                =    305.973 Ang**3
 Leave Link  301 at Thu Jul  1 14:47:08 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.80D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:47:09 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:47:10 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-6357.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000376    0.000001    0.000012 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  1 14:47:15 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.73D-15 for   1812    178.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2202.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.38D-11 for   1800   1798.
 E= -2747.58900299823    
 DIIS: error= 1.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58900299823     IErMin= 1 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.442 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.23D-03              OVMax= 1.24D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.00D+00
 E= -2747.58900335689     Delta-E=       -0.000000358661 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58900335689     IErMin= 2 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-01 0.109D+01
 Coeff:     -0.893D-01 0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=5.79D-04 DE=-3.59D-07 OVMax= 3.52D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  1.00D+00  1.16D+00
 E= -2747.58900337197     Delta-E=       -0.000000015077 Rises=F Damp=F
 DIIS: error= 7.12D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900337197     IErMin= 3 ErrMin= 7.12D-07
 ErrMax= 7.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-01 0.595D-01 0.956D+00
 Coeff:     -0.151D-01 0.595D-01 0.956D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.23D-04 DE=-1.51D-08 OVMax= 8.58D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.44D-07    CP:  1.00D+00  1.16D+00  8.35D-01
 E= -2747.58900337260     Delta-E=       -0.000000000634 Rises=F Damp=F
 DIIS: error= 5.63D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58900337260     IErMin= 4 ErrMin= 5.63D-07
 ErrMax= 5.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-02-0.909D-01 0.525D+00 0.564D+00
 Coeff:      0.162D-02-0.909D-01 0.525D+00 0.564D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=1.11D-04 DE=-6.34D-10 OVMax= 4.23D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  1.00D+00  1.16D+00  9.15D-01  6.87D-01
 E= -2747.58900337299     Delta-E=       -0.000000000393 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58900337299     IErMin= 5 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-02-0.460D-01 0.164D+00 0.246D+00 0.634D+00
 Coeff:      0.185D-02-0.460D-01 0.164D+00 0.246D+00 0.634D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=4.54D-05 DE=-3.93D-10 OVMax= 3.59D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.00D-08    CP:  1.00D+00  1.16D+00  9.27D-01  7.96D-01  7.07D-01
 E= -2747.58900337317     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 2.44D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58900337317     IErMin= 6 ErrMin= 2.44D-07
 ErrMax= 2.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 1.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03 0.768D-02-0.880D-01-0.620D-01 0.256D+00 0.886D+00
 Coeff:      0.279D-03 0.768D-02-0.880D-01-0.620D-01 0.256D+00 0.886D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=9.87D-06 DE=-1.79D-10 OVMax= 5.28D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.76D-08    CP:  1.00D+00  1.16D+00  9.43D-01  8.36D-01  9.43D-01
                    CP:  1.48D+00
 E= -2747.58900337326     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58900337326     IErMin= 7 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-03 0.186D-01-0.637D-01-0.947D-01-0.244D+00 0.223D-01
 Coeff-Com:  0.136D+01
 Coeff:     -0.731D-03 0.186D-01-0.637D-01-0.947D-01-0.244D+00 0.223D-01
 Coeff:      0.136D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=1.56D-05 DE=-8.91D-11 OVMax= 7.79D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.13D-08    CP:  1.00D+00  1.15D+00  9.26D-01  9.33D-01  1.18D+00
                    CP:  2.17D+00  1.93D+00
 E= -2747.58900337325     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2747.58900337326     IErMin= 8 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 3.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03-0.806D-02 0.879D-01 0.622D-01-0.215D+00-0.920D+00
 Coeff-Com: -0.728D-01 0.207D+01
 Coeff:     -0.259D-03-0.806D-02 0.879D-01 0.622D-01-0.215D+00-0.920D+00
 Coeff:     -0.728D-01 0.207D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=2.45D-05 DE= 1.18D-11 OVMax= 1.50D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.46D-08    CP:  1.00D+00  1.16D+00  9.36D-01  1.05D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.58900337342     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58900337342     IErMin= 9 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-03-0.245D-01 0.130D+00 0.138D+00 0.619D-01-0.783D+00
 Coeff-Com: -0.136D+01 0.168D+01 0.115D+01
 Coeff:      0.494D-03-0.245D-01 0.130D+00 0.138D+00 0.619D-01-0.783D+00
 Coeff:     -0.136D+01 0.168D+01 0.115D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=2.84D-05 DE=-1.73D-10 OVMax= 1.68D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.00D+00  1.16D+00  9.50D-01  1.20D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900337354     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58900337354     IErMin=10 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-03-0.675D-02 0.233D-01 0.326D-01 0.794D-01-0.419D-01
 Coeff-Com: -0.445D+00 0.578D-01 0.392D+00 0.909D+00
 Coeff:      0.244D-03-0.675D-02 0.233D-01 0.326D-01 0.794D-01-0.419D-01
 Coeff:     -0.445D+00 0.578D-01 0.392D+00 0.909D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.43D-08 MaxDP=9.25D-06 DE=-1.16D-10 OVMax= 4.32D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.34D-08    CP:  1.00D+00  1.16D+00  9.50D-01  1.23D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2747.58900337352     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2747.58900337354     IErMin=11 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-13 BMatP= 2.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.265D-02-0.185D-01-0.175D-01 0.197D-01 0.143D+00
 Coeff-Com:  0.133D+00-0.347D+00-0.937D-01 0.351D+00 0.827D+00
 Coeff:     -0.130D-04 0.265D-02-0.185D-01-0.175D-01 0.197D-01 0.143D+00
 Coeff:      0.133D+00-0.347D+00-0.937D-01 0.351D+00 0.827D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=2.92D-06 DE= 1.73D-11 OVMax= 1.09D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  1.16D+00  9.50D-01  1.24D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.30D+00
 E= -2747.58900337358     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58900337358     IErMin=12 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 8.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-04 0.199D-02-0.806D-02-0.102D-01-0.139D-01 0.232D-01
 Coeff-Com:  0.129D+00-0.647D-01-0.106D+00-0.158D+00 0.128D+00 0.108D+01
 Coeff:     -0.595D-04 0.199D-02-0.806D-02-0.102D-01-0.139D-01 0.232D-01
 Coeff:      0.129D+00-0.647D-01-0.106D+00-0.158D+00 0.128D+00 0.108D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=1.87D-06 DE=-5.55D-11 OVMax= 7.75D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.40D-09    CP:  1.00D+00  1.16D+00  9.52D-01  1.23D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.49D+00  2.02D+00
 E= -2747.58900337353     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58900337358     IErMin=13 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 4.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04-0.256D-02 0.177D-01 0.176D-01-0.183D-01-0.138D+00
 Coeff-Com: -0.129D+00 0.336D+00 0.850D-01-0.320D+00-0.808D+00-0.482D-01
 Coeff-Com:  0.201D+01
 Coeff:      0.124D-04-0.256D-02 0.177D-01 0.176D-01-0.183D-01-0.138D+00
 Coeff:     -0.129D+00 0.336D+00 0.850D-01-0.320D+00-0.808D+00-0.482D-01
 Coeff:      0.201D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=3.68D-06 DE= 4.46D-11 OVMax= 1.65D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.16D+00  9.52D-01  1.23D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00
 E= -2747.58900337341     Delta-E=        0.000000000119 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58900337358     IErMin=14 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 3.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04-0.250D-02 0.112D-01 0.146D-01 0.967D-02-0.461D-01
 Coeff-Com: -0.158D+00 0.133D+00 0.116D+00 0.980D-01-0.299D+00-0.110D+01
 Coeff-Com:  0.441D+00 0.178D+01
 Coeff:      0.604D-04-0.250D-02 0.112D-01 0.146D-01 0.967D-02-0.461D-01
 Coeff:     -0.158D+00 0.133D+00 0.116D+00 0.980D-01-0.299D+00-0.110D+01
 Coeff:      0.441D+00 0.178D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.91D-08 MaxDP=4.89D-06 DE= 1.19D-10 OVMax= 2.25D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.16D+00  9.52D-01  1.22D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  2.20D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58900337342     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 7.46D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.58900337358     IErMin=15 ErrMin= 7.46D-09
 ErrMax= 7.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D-05 0.757D-03-0.693D-02-0.538D-02 0.123D-01 0.658D-01
 Coeff-Com:  0.274D-01-0.151D+00-0.156D-01 0.211D+00 0.372D+00-0.299D+00
 Coeff-Com: -0.999D+00 0.515D+00 0.127D+01
 Coeff:      0.928D-05 0.757D-03-0.693D-02-0.538D-02 0.123D-01 0.658D-01
 Coeff:      0.274D-01-0.151D+00-0.156D-01 0.211D+00 0.372D+00-0.299D+00
 Coeff:     -0.999D+00 0.515D+00 0.127D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=3.17D-06 DE=-1.09D-11 OVMax= 1.47D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.16D+00  9.53D-01  1.21D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2747.58900337348     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 2.02D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58900337358     IErMin=16 ErrMin= 2.02D-09
 ErrMax= 2.02D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 6.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.108D-02-0.674D-02-0.662D-02 0.304D-02 0.480D-01
 Coeff-Com:  0.573D-01-0.116D+00-0.410D-01 0.864D-01 0.281D+00 0.134D+00
 Coeff-Com: -0.653D+00-0.203D+00 0.675D+00 0.739D+00
 Coeff:     -0.113D-04 0.108D-02-0.674D-02-0.662D-02 0.304D-02 0.480D-01
 Coeff:      0.573D-01-0.116D+00-0.410D-01 0.864D-01 0.281D+00 0.134D+00
 Coeff:     -0.653D+00-0.203D+00 0.675D+00 0.739D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.65D-09 MaxDP=9.42D-07 DE=-5.18D-11 OVMax= 4.40D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58900337     A.U. after   16 cycles
            NFock= 16  Conv=0.77D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154212711D+03 PE=-9.643018262836D+03 EE= 2.588241628320D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:49:35 2021, MaxMem=  4294967296 cpu:      2212.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15077500D+03


 **** Warning!!: The largest beta MO coefficient is  0.15021280D+03

 Leave Link  801 at Thu Jul  1 14:49:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:49:36 2021, MaxMem=  4294967296 cpu:        24.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:49:37 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:53:57 2021, MaxMem=  4294967296 cpu:      4138.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.96D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.37D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-01 7.36D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-03 3.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-05 8.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-07 4.14D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-09 3.63D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-11 2.54D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-15 3.61D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.83D-16 3.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 15:11:34 2021, MaxMem=  4294967296 cpu:     16850.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Thu Jul  1 15:11:45 2021, MaxMem=  4294967296 cpu:       159.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 15:11:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 15:15:17 2021, MaxMem=  4294967296 cpu:      3333.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-3.74907841D-01-4.48710521D+00-4.02396580D+00
 Polarizability= 1.77254350D+02 1.45788766D+00 1.41884739D+02
                 9.54351216D-01 2.17784748D-01 1.46931235D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000889   -0.000000461   -0.000002538
      2        6          -0.000000775   -0.000005515    0.000002068
      3        6          -0.000000193   -0.000009697    0.000001661
      4        1          -0.000000951   -0.000011705    0.000004415
      5        1           0.000001707   -0.000011214   -0.000001279
      6        1          -0.000000819   -0.000009768    0.000001457
      7        7          -0.000000358   -0.000005497    0.000001843
      8        1          -0.000002050   -0.000002784    0.000004668
      9        1          -0.000001697   -0.000005554    0.000005001
     10        1           0.000000483   -0.000008781    0.000000458
     11        8           0.000001804   -0.000000117   -0.000003259
     12        1           0.000002197    0.000000290   -0.000001677
     13        8           0.000001843    0.000001161   -0.000004492
     14       29           0.000001169   -0.000000675   -0.000002478
     15       17           0.000004491   -0.000005823   -0.000008494
     16        6           0.000000943    0.000008192   -0.000003578
     17        6          -0.000000531    0.000004731    0.000000261
     18        6          -0.000002799    0.000007405    0.000004375
     19        1          -0.000003860    0.000005330    0.000006897
     20        1          -0.000003251    0.000007510    0.000005590
     21        1          -0.000002906    0.000011152    0.000004110
     22        7           0.000000093   -0.000000436    0.000000649
     23        1           0.000000019    0.000004718   -0.000001011
     24        1           0.000000876   -0.000002655   -0.000001423
     25        1          -0.000001475   -0.000001593    0.000003727
     26        8           0.000001268    0.000011883   -0.000004780
     27        1           0.000002171    0.000013552   -0.000007226
     28        8           0.000001711    0.000006350   -0.000004945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013552 RMS     0.000004831
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 15:15:17 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002997 RMS     0.000000566
 Search for a local minimum.
 Step number  11 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56553D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.67D-07 DEPred=-2.97D-09 R=-1.24D+02
 Trust test=-1.24D+02 RLast= 2.64D-03 DXMaxT set to 1.06D-01
 ITU= -1 -1 -1  1  1  0  0  0  1  1  0
     Eigenvalues ---    0.00111   0.00137   0.00225   0.00280   0.00294
     Eigenvalues ---    0.00300   0.00338   0.00430   0.00929   0.01139
     Eigenvalues ---    0.01241   0.01321   0.01755   0.01802   0.01974
     Eigenvalues ---    0.02821   0.02998   0.03160   0.03539   0.03618
     Eigenvalues ---    0.04174   0.04335   0.04480   0.04652   0.04761
     Eigenvalues ---    0.04799   0.04835   0.04888   0.04942   0.05024
     Eigenvalues ---    0.05338   0.05437   0.05609   0.05806   0.06484
     Eigenvalues ---    0.07738   0.08181   0.09354   0.09938   0.12148
     Eigenvalues ---    0.12957   0.13305   0.13411   0.13675   0.15654
     Eigenvalues ---    0.15957   0.16335   0.17143   0.17485   0.17776
     Eigenvalues ---    0.20749   0.21357   0.23819   0.25308   0.28923
     Eigenvalues ---    0.30404   0.31127   0.31909   0.33541   0.34065
     Eigenvalues ---    0.36148   0.36227   0.36243   0.36399   0.36453
     Eigenvalues ---    0.36537   0.37088   0.37150   0.47102   0.47316
     Eigenvalues ---    0.48023   0.48079   0.51170   0.51671   0.55209
     Eigenvalues ---    0.55839   0.80948   0.83050
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.49752724D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.49D-06 SmlDif=  1.00D-05
 RMS Error=  0.4415325697D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.10443   -0.27669    0.12343    0.03219    0.01663
 Iteration  1 RMS(Cart)=  0.00021751 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.12D-03 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86525   0.00000   0.00001   0.00000   0.00001   2.86527
    R2        2.46002   0.00000   0.00000   0.00000   0.00000   2.46002
    R3        2.30543   0.00000   0.00000   0.00000   0.00000   2.30543
    R4        2.88232   0.00000   0.00002   0.00000   0.00002   2.88233
    R5        2.78141   0.00000   0.00001   0.00000   0.00001   2.78141
    R6        2.05610   0.00000   0.00000   0.00000   0.00000   2.05610
    R7        2.04888   0.00000   0.00000   0.00000   0.00000   2.04888
    R8        2.05177   0.00000   0.00000   0.00000   0.00000   2.05176
    R9        2.05046   0.00000   0.00000   0.00000   0.00000   2.05046
   R10        1.90694   0.00000   0.00000   0.00000   0.00000   1.90694
   R11        1.91193   0.00000   0.00000   0.00000   0.00000   1.91192
   R12        3.88514   0.00000   0.00002   0.00000   0.00002   3.88516
   R13        1.81355   0.00000   0.00000   0.00000   0.00000   1.81355
   R14        3.77961   0.00000  -0.00004   0.00000  -0.00003   3.77957
   R15        4.62496   0.00000  -0.00003   0.00000  -0.00003   4.62493
   R16        3.86936   0.00000  -0.00001   0.00000  -0.00001   3.86935
   R17        3.83845   0.00000   0.00003   0.00000   0.00003   3.83849
   R18        2.84748   0.00000   0.00000   0.00000   0.00000   2.84748
   R19        2.45537   0.00000   0.00000   0.00000   0.00000   2.45537
   R20        2.30866   0.00000   0.00000   0.00000   0.00000   2.30866
   R21        2.88435   0.00000   0.00000   0.00000   0.00000   2.88435
   R22        2.78238   0.00000   0.00000   0.00000   0.00000   2.78238
   R23        2.05118   0.00000   0.00000   0.00000   0.00000   2.05118
   R24        2.05013   0.00000   0.00000   0.00000   0.00000   2.05013
   R25        2.05212   0.00000   0.00000   0.00000   0.00000   2.05212
   R26        2.04756   0.00000   0.00000   0.00000   0.00000   2.04756
   R27        1.91100   0.00000   0.00000   0.00000   0.00000   1.91100
   R28        1.90747   0.00000   0.00000   0.00000   0.00000   1.90747
   R29        1.82135   0.00000   0.00000   0.00000   0.00000   1.82135
    A1        2.09380   0.00000   0.00001   0.00000   0.00001   2.09380
    A2        2.12318   0.00000   0.00001   0.00000   0.00001   2.12319
    A3        2.06570   0.00000  -0.00002   0.00000  -0.00002   2.06569
    A4        1.98512   0.00000  -0.00004   0.00000  -0.00004   1.98508
    A5        1.88056   0.00000   0.00001   0.00000   0.00001   1.88057
    A6        1.83468   0.00000   0.00004   0.00000   0.00004   1.83472
    A7        1.96449   0.00000  -0.00002   0.00000  -0.00002   1.96447
    A8        1.90879   0.00000   0.00000   0.00000   0.00000   1.90879
    A9        1.88329   0.00000   0.00003   0.00000   0.00002   1.88331
   A10        1.89868   0.00000  -0.00001   0.00000  -0.00001   1.89867
   A11        1.94106   0.00000  -0.00002   0.00000  -0.00002   1.94104
   A12        1.95824   0.00000   0.00000   0.00000   0.00000   1.95824
   A13        1.89982   0.00000   0.00001   0.00000   0.00001   1.89983
   A14        1.86761   0.00000   0.00002   0.00000   0.00002   1.86762
   A15        1.89626   0.00000   0.00000   0.00000   0.00000   1.89626
   A16        1.91362   0.00000   0.00001   0.00000   0.00001   1.91363
   A17        1.92254   0.00000   0.00000   0.00000   0.00000   1.92254
   A18        1.95543   0.00000   0.00002   0.00000   0.00002   1.95545
   A19        1.85624   0.00000   0.00000   0.00000   0.00000   1.85624
   A20        1.99231   0.00000  -0.00002   0.00000  -0.00002   1.99229
   A21        1.81829   0.00000  -0.00001   0.00000  -0.00001   1.81828
   A22        1.99171   0.00000   0.00002   0.00000   0.00002   1.99173
   A23        2.02881   0.00000   0.00002   0.00000   0.00002   2.02883
   A24        1.41531   0.00000   0.00000   0.00000   0.00000   1.41531
   A25        1.72435   0.00000   0.00006   0.00000   0.00006   1.72441
   A26        1.77950   0.00000   0.00000   0.00000   0.00000   1.77950
   A27        2.77843   0.00000  -0.00006   0.00001  -0.00005   2.77838
   A28        1.73531   0.00000   0.00000   0.00000   0.00001   1.73532
   A29        2.86083   0.00000  -0.00006  -0.00001  -0.00007   2.86076
   A30        1.58357   0.00000  -0.00003   0.00000  -0.00003   1.58354
   A31        1.67073   0.00000   0.00005   0.00001   0.00006   1.67078
   A32        1.76999   0.00000  -0.00001  -0.00001  -0.00001   1.76998
   A33        1.41296   0.00000  -0.00001   0.00000  -0.00001   1.41296
   A34        2.00111   0.00000   0.00000   0.00000   0.00000   2.00111
   A35        2.13806   0.00000   0.00000   0.00000   0.00000   2.13806
   A36        2.14380   0.00000   0.00000   0.00000   0.00000   2.14380
   A37        1.91879   0.00000   0.00000   0.00000   0.00000   1.91879
   A38        1.87509   0.00000   0.00000   0.00000   0.00000   1.87509
   A39        1.88178   0.00000   0.00000   0.00000   0.00000   1.88178
   A40        1.94530   0.00000   0.00000   0.00000   0.00000   1.94529
   A41        1.90909   0.00000   0.00000   0.00000   0.00000   1.90909
   A42        1.93251   0.00000   0.00000   0.00000   0.00000   1.93251
   A43        1.90728   0.00000   0.00000   0.00000   0.00000   1.90728
   A44        1.93508   0.00000   0.00000   0.00000   0.00000   1.93508
   A45        1.92607   0.00000   0.00000   0.00000   0.00000   1.92607
   A46        1.90161   0.00000   0.00000   0.00000   0.00000   1.90161
   A47        1.89124   0.00000   0.00000   0.00000   0.00000   1.89124
   A48        1.90187   0.00000   0.00000   0.00000   0.00000   1.90187
   A49        1.94992   0.00000   0.00000   0.00000   0.00000   1.94991
   A50        1.80376   0.00000   0.00002   0.00000   0.00002   1.80377
   A51        2.00247   0.00000   0.00000   0.00000   0.00000   2.00246
   A52        1.92762   0.00000   0.00000   0.00000   0.00000   1.92762
   A53        1.91932   0.00000   0.00000   0.00000   0.00000   1.91931
   A54        1.85453   0.00000   0.00000   0.00000   0.00000   1.85453
   A55        1.93959   0.00000   0.00000   0.00000   0.00000   1.93959
   A56        1.99796   0.00000  -0.00001   0.00000  -0.00001   1.99795
    D1        0.82980   0.00000   0.00043   0.00000   0.00042   0.83022
    D2        3.02026   0.00000   0.00037   0.00000   0.00037   3.02063
    D3       -1.25775   0.00000   0.00042   0.00000   0.00042  -1.25733
    D4       -2.34640   0.00000   0.00046   0.00000   0.00045  -2.34594
    D5       -0.15594   0.00000   0.00041   0.00000   0.00040  -0.15553
    D6        1.84924   0.00000   0.00046   0.00000   0.00045   1.84969
    D7       -0.02744   0.00000   0.00021  -0.00001   0.00020  -0.02724
    D8       -3.13556   0.00000   0.00018   0.00000   0.00017  -3.13539
    D9        0.02195   0.00000  -0.00029   0.00000  -0.00029   0.02166
   D10        3.12948   0.00000  -0.00026   0.00000  -0.00026   3.12922
   D11        3.12641   0.00000   0.00002   0.00000   0.00002   3.12643
   D12        1.03415   0.00000   0.00002   0.00000   0.00002   1.03417
   D13       -1.09389   0.00000   0.00003   0.00000   0.00003  -1.09386
   D14        0.98128   0.00000   0.00006   0.00000   0.00006   0.98134
   D15       -1.11098   0.00000   0.00006   0.00000   0.00006  -1.11092
   D16        3.04417   0.00000   0.00007   0.00000   0.00007   3.04424
   D17       -1.11180   0.00000   0.00004   0.00000   0.00004  -1.11176
   D18        3.07912   0.00000   0.00004   0.00000   0.00004   3.07917
   D19        0.95108   0.00000   0.00005   0.00000   0.00005   0.95114
   D20        2.43452   0.00000  -0.00032   0.00000  -0.00032   2.43420
   D21       -1.81170   0.00000  -0.00031   0.00000  -0.00031  -1.81201
   D22        0.20368   0.00000  -0.00031   0.00000  -0.00031   0.20337
   D23       -1.64601   0.00000  -0.00038   0.00000  -0.00038  -1.64638
   D24        0.39096   0.00000  -0.00038   0.00000  -0.00037   0.39059
   D25        2.40634   0.00000  -0.00037   0.00000  -0.00037   2.40597
   D26        0.46177   0.00000  -0.00038   0.00000  -0.00037   0.46140
   D27        2.49874   0.00000  -0.00037   0.00000  -0.00037   2.49837
   D28       -1.76907   0.00000  -0.00037   0.00000  -0.00037  -1.76943
   D29       -0.16303   0.00000   0.00016   0.00000   0.00016  -0.16288
   D30       -1.87781   0.00000   0.00016   0.00000   0.00016  -1.87765
   D31        2.69818   0.00000   0.00010  -0.00001   0.00009   2.69827
   D32        1.02217   0.00000   0.00015  -0.00001   0.00014   1.02231
   D33       -2.35126   0.00000   0.00015   0.00000   0.00015  -2.35111
   D34        2.21714   0.00000   0.00015   0.00000   0.00015   2.21729
   D35        0.50996   0.00000   0.00009  -0.00001   0.00008   0.51003
   D36       -1.16606   0.00000   0.00014  -0.00001   0.00013  -1.16593
   D37        1.91487   0.00000   0.00016   0.00000   0.00016   1.91504
   D38        0.20009   0.00000   0.00017   0.00000   0.00017   0.20026
   D39       -1.50709   0.00000   0.00010  -0.00001   0.00009  -1.50700
   D40        3.10007   0.00000   0.00015  -0.00001   0.00015   3.10022
   D41        0.08133   0.00000   0.00006   0.00000   0.00007   0.08139
   D42        1.78341   0.00000   0.00013   0.00000   0.00013   1.78354
   D43       -1.70444   0.00000   0.00010   0.00002   0.00012  -1.70432
   D44       -2.72484   0.00000   0.00012  -0.00001   0.00011  -2.72473
   D45       -2.52881   0.00000   0.00012   0.00000   0.00012  -2.52870
   D46        1.68182   0.00000   0.00011   0.00000   0.00011   1.68194
   D47       -0.32912   0.00000   0.00011   0.00000   0.00011  -0.32901
   D48       -0.79417   0.00000   0.00007  -0.00001   0.00005  -0.79411
   D49       -2.86671   0.00000   0.00006  -0.00001   0.00005  -2.86667
   D50        1.40553   0.00000   0.00006  -0.00001   0.00004   1.40557
   D51        2.00426   0.00000   0.00004   0.00000   0.00004   2.00430
   D52       -0.06829   0.00000   0.00004   0.00000   0.00003  -0.06826
   D53       -2.07923   0.00000   0.00003   0.00000   0.00003  -2.07920
   D54        0.24696   0.00000   0.00006   0.00001   0.00006   0.24703
   D55       -1.82558   0.00000   0.00005   0.00001   0.00006  -1.82553
   D56        2.44666   0.00000   0.00005   0.00001   0.00005   2.44671
   D57        1.62620   0.00000  -0.00011  -0.00002  -0.00012   1.62608
   D58        2.78288   0.00000  -0.00012  -0.00002  -0.00014   2.78274
   D59       -1.75901   0.00000  -0.00012  -0.00002  -0.00014  -1.75915
   D60       -0.11723   0.00000  -0.00007  -0.00001  -0.00008  -0.11731
   D61        1.24712   0.00000  -0.00003  -0.00001  -0.00003   1.24709
   D62       -2.91632   0.00000  -0.00003  -0.00001  -0.00004  -2.91636
   D63       -0.83281   0.00000  -0.00002  -0.00001  -0.00003  -0.83284
   D64       -1.87279   0.00000  -0.00001  -0.00001  -0.00002  -1.87281
   D65        0.24696   0.00000  -0.00002  -0.00001  -0.00002   0.24694
   D66        2.33047   0.00000  -0.00001  -0.00001  -0.00002   2.33045
   D67       -3.11078   0.00000   0.00003   0.00001   0.00003  -3.11075
   D68        0.00904   0.00000   0.00002   0.00000   0.00002   0.00907
   D69       -0.04488   0.00000   0.00007   0.00001   0.00008  -0.04480
   D70        3.12017   0.00000   0.00008   0.00002   0.00009   3.12026
   D71       -3.08740   0.00000   0.00000   0.00000   0.00000  -3.08740
   D72        1.09949   0.00000  -0.00001   0.00000   0.00000   1.09949
   D73       -1.00944   0.00000   0.00000   0.00000   0.00000  -1.00944
   D74        1.11858   0.00000   0.00000   0.00000   0.00000   1.11858
   D75       -0.97772   0.00000  -0.00001   0.00000   0.00000  -0.97772
   D76       -3.08664   0.00000   0.00000   0.00000   0.00000  -3.08664
   D77       -1.02426   0.00000   0.00000   0.00000   0.00000  -1.02426
   D78       -3.12056   0.00000   0.00000   0.00001   0.00000  -3.12056
   D79        1.05370   0.00000   0.00000   0.00000   0.00000   1.05370
   D80       -0.31401   0.00000  -0.00004   0.00000  -0.00005  -0.31405
   D81        1.68333   0.00000  -0.00003   0.00000  -0.00003   1.68330
   D82       -2.55857   0.00000  -0.00003   0.00000  -0.00004  -2.55861
   D83        1.78905   0.00000  -0.00004   0.00000  -0.00004   1.78901
   D84       -2.49680   0.00000  -0.00002   0.00000  -0.00003  -2.49683
   D85       -0.45551   0.00000  -0.00003   0.00000  -0.00004  -0.45555
   D86       -2.36477   0.00000  -0.00004   0.00000  -0.00005  -2.36481
   D87       -0.36743   0.00000  -0.00003   0.00000  -0.00003  -0.36746
   D88        1.67386   0.00000  -0.00003   0.00000  -0.00004   1.67382
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001121     0.001800     YES
 RMS     Displacement     0.000218     0.001200     YES
 Predicted change in Energy=-5.004640D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5162         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3018         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.22           -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5253         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4719         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.088          -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0842         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0857         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0851         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0091         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0117         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0559         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9597         -DE/DX =    0.0                 !
 ! R14   R(13,14)                2.0001         -DE/DX =    0.0                 !
 ! R15   R(14,15)                2.4474         -DE/DX =    0.0                 !
 ! R16   R(14,22)                2.0476         -DE/DX =    0.0                 !
 ! R17   R(14,28)                2.0312         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.5068         -DE/DX =    0.0                 !
 ! R19   R(16,26)                1.2993         -DE/DX =    0.0                 !
 ! R20   R(16,28)                1.2217         -DE/DX =    0.0                 !
 ! R21   R(17,18)                1.5263         -DE/DX =    0.0                 !
 ! R22   R(17,22)                1.4724         -DE/DX =    0.0                 !
 ! R23   R(17,23)                1.0854         -DE/DX =    0.0                 !
 ! R24   R(18,19)                1.0849         -DE/DX =    0.0                 !
 ! R25   R(18,20)                1.0859         -DE/DX =    0.0                 !
 ! R26   R(18,21)                1.0835         -DE/DX =    0.0                 !
 ! R27   R(22,24)                1.0113         -DE/DX =    0.0                 !
 ! R28   R(22,25)                1.0094         -DE/DX =    0.0                 !
 ! R29   R(26,27)                0.9638         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.9658         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.6493         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.3562         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.7388         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.7482         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              105.1196         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              112.557          -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.3659         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.9045         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.7862         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.2146         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              112.1988         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.8517         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              107.0059         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.6477         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.6424         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.1533         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             112.038          -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3548         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             114.1511         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            104.1801         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            114.1164         -DE/DX =    0.0                 !
 ! A23   A(1,13,14)            116.2424         -DE/DX =    0.0                 !
 ! A24   A(7,14,13)             81.0912         -DE/DX =    0.0                 !
 ! A25   A(7,14,15)             98.7979         -DE/DX =    0.0                 !
 ! A26   A(7,14,22)            101.9579         -DE/DX =    0.0                 !
 ! A27   A(7,14,28)            159.1925         -DE/DX =    0.0                 !
 ! A28   A(13,14,15)            99.426          -DE/DX =    0.0                 !
 ! A29   A(13,14,22)           163.9135         -DE/DX =    0.0                 !
 ! A30   A(13,14,28)            90.7316         -DE/DX =    0.0                 !
 ! A31   A(15,14,22)            95.7255         -DE/DX =    0.0                 !
 ! A32   A(15,14,28)           101.413          -DE/DX =    0.0                 !
 ! A33   A(22,14,28)            80.9567         -DE/DX =    0.0                 !
 ! A34   A(17,16,26)           114.6552         -DE/DX =    0.0                 !
 ! A35   A(17,16,28)           122.5018         -DE/DX =    0.0                 !
 ! A36   A(26,16,28)           122.8307         -DE/DX =    0.0                 !
 ! A37   A(16,17,18)           109.9385         -DE/DX =    0.0                 !
 ! A38   A(16,17,22)           107.4347         -DE/DX =    0.0                 !
 ! A39   A(16,17,23)           107.8183         -DE/DX =    0.0                 !
 ! A40   A(18,17,22)           111.4574         -DE/DX =    0.0                 !
 ! A41   A(18,17,23)           109.3826         -DE/DX =    0.0                 !
 ! A42   A(22,17,23)           110.7245         -DE/DX =    0.0                 !
 ! A43   A(17,18,19)           109.279          -DE/DX =    0.0                 !
 ! A44   A(17,18,20)           110.8717         -DE/DX =    0.0                 !
 ! A45   A(17,18,21)           110.3555         -DE/DX =    0.0                 !
 ! A46   A(19,18,20)           108.9544         -DE/DX =    0.0                 !
 ! A47   A(19,18,21)           108.3599         -DE/DX =    0.0                 !
 ! A48   A(20,18,21)           108.9694         -DE/DX =    0.0                 !
 ! A49   A(14,22,17)           111.7219         -DE/DX =    0.0                 !
 ! A50   A(14,22,24)           103.3476         -DE/DX =    0.0                 !
 ! A51   A(14,22,25)           114.7329         -DE/DX =    0.0                 !
 ! A52   A(17,22,24)           110.4444         -DE/DX =    0.0                 !
 ! A53   A(17,22,25)           109.9688         -DE/DX =    0.0                 !
 ! A54   A(24,22,25)           106.2569         -DE/DX =    0.0                 !
 ! A55   A(16,26,27)           111.1301         -DE/DX =    0.0                 !
 ! A56   A(14,28,16)           114.4746         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            47.5439         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           173.0479         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -72.0639         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -134.4386         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            -8.9346         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           105.9536         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -1.5722         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -179.6545         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)            1.2575         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)         179.3059         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            179.1301         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             59.2524         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -62.6754         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             56.2234         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -63.6543         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            174.418          -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            -63.7015         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            176.4208         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)             54.4931         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)            139.4875         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)          -103.8026         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)            11.6701         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)            -94.3093         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)            22.4006         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)           137.8733         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)             26.4574         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)           143.1673         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)          -101.3601         -DE/DX =    0.0                 !
 ! D29   D(2,7,14,13)           -9.3412         -DE/DX =    0.0                 !
 ! D30   D(2,7,14,15)         -107.5909         -DE/DX =    0.0                 !
 ! D31   D(2,7,14,22)          154.5945         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,28)           58.5659         -DE/DX =    0.0                 !
 ! D33   D(9,7,14,13)         -134.7174         -DE/DX =    0.0                 !
 ! D34   D(9,7,14,15)          127.033          -DE/DX =    0.0                 !
 ! D35   D(9,7,14,22)           29.2184         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,28)          -66.8102         -DE/DX =    0.0                 !
 ! D37   D(10,7,14,13)         109.7141         -DE/DX =    0.0                 !
 ! D38   D(10,7,14,15)          11.4644         -DE/DX =    0.0                 !
 ! D39   D(10,7,14,22)         -86.3502         -DE/DX =    0.0                 !
 ! D40   D(10,7,14,28)         177.6212         -DE/DX =    0.0                 !
 ! D41   D(1,13,14,7)            4.6597         -DE/DX =    0.0                 !
 ! D42   D(1,13,14,15)         102.182          -DE/DX =    0.0                 !
 ! D43   D(1,13,14,22)         -97.657          -DE/DX =    0.0                 !
 ! D44   D(1,13,14,28)        -156.1217         -DE/DX =    0.0                 !
 ! D45   D(7,14,22,17)        -144.8904         -DE/DX =    0.0                 !
 ! D46   D(7,14,22,24)          96.3615         -DE/DX =    0.0                 !
 ! D47   D(7,14,22,25)         -18.857          -DE/DX =    0.0                 !
 ! D48   D(13,14,22,17)        -45.5024         -DE/DX =    0.0                 !
 ! D49   D(13,14,22,24)       -164.2506         -DE/DX =    0.0                 !
 ! D50   D(13,14,22,25)         80.531          -DE/DX =    0.0                 !
 ! D51   D(15,14,22,17)        114.8354         -DE/DX =    0.0                 !
 ! D52   D(15,14,22,24)         -3.9128         -DE/DX =    0.0                 !
 ! D53   D(15,14,22,25)       -119.1313         -DE/DX =    0.0                 !
 ! D54   D(28,14,22,17)         14.1499         -DE/DX =    0.0                 !
 ! D55   D(28,14,22,24)       -104.5982         -DE/DX =    0.0                 !
 ! D56   D(28,14,22,25)        140.1833         -DE/DX =    0.0                 !
 ! D57   D(7,14,28,16)          93.1746         -DE/DX =    0.0                 !
 ! D58   D(13,14,28,16)        159.4475         -DE/DX =    0.0                 !
 ! D59   D(15,14,28,16)       -100.784          -DE/DX =    0.0                 !
 ! D60   D(22,14,28,16)         -6.7168         -DE/DX =    0.0                 !
 ! D61   D(26,16,17,18)         71.4546         -DE/DX =    0.0                 !
 ! D62   D(26,16,17,22)       -167.0928         -DE/DX =    0.0                 !
 ! D63   D(26,16,17,23)        -47.7165         -DE/DX =    0.0                 !
 ! D64   D(28,16,17,18)       -107.3029         -DE/DX =    0.0                 !
 ! D65   D(28,16,17,22)         14.1497         -DE/DX =    0.0                 !
 ! D66   D(28,16,17,23)        133.526          -DE/DX =    0.0                 !
 ! D67   D(17,16,26,27)       -178.2347         -DE/DX =    0.0                 !
 ! D68   D(28,16,26,27)          0.5182         -DE/DX =    0.0                 !
 ! D69   D(17,16,28,14)         -2.5713         -DE/DX =    0.0                 !
 ! D70   D(26,16,28,14)        178.7725         -DE/DX =    0.0                 !
 ! D71   D(16,17,18,19)       -176.8948         -DE/DX =    0.0                 !
 ! D72   D(16,17,18,20)         62.9959         -DE/DX =    0.0                 !
 ! D73   D(16,17,18,21)        -57.8365         -DE/DX =    0.0                 !
 ! D74   D(22,17,18,19)         64.0902         -DE/DX =    0.0                 !
 ! D75   D(22,17,18,20)        -56.0191         -DE/DX =    0.0                 !
 ! D76   D(22,17,18,21)       -176.8516         -DE/DX =    0.0                 !
 ! D77   D(23,17,18,19)        -58.6858         -DE/DX =    0.0                 !
 ! D78   D(23,17,18,20)       -178.795          -DE/DX =    0.0                 !
 ! D79   D(23,17,18,21)         60.3725         -DE/DX =    0.0                 !
 ! D80   D(16,17,22,14)        -17.9914         -DE/DX =    0.0                 !
 ! D81   D(16,17,22,24)         96.4474         -DE/DX =    0.0                 !
 ! D82   D(16,17,22,25)       -146.5954         -DE/DX =    0.0                 !
 ! D83   D(18,17,22,14)        102.5051         -DE/DX =    0.0                 !
 ! D84   D(18,17,22,24)       -143.0561         -DE/DX =    0.0                 !
 ! D85   D(18,17,22,25)        -26.0989         -DE/DX =    0.0                 !
 ! D86   D(23,17,22,14)       -135.4911         -DE/DX =    0.0                 !
 ! D87   D(23,17,22,24)        -21.0523         -DE/DX =    0.0                 !
 ! D88   D(23,17,22,25)         95.9049         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   19       0.474 Angstoms.
 Leave Link  103 at Thu Jul  1 15:15:21 2021, MaxMem=  4294967296 cpu:        44.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.655234   -0.362937   -1.140126
      2          6           0       -2.856764    0.773293   -0.156607
      3          6           0       -4.107058    0.625601    0.704415
      4          1           0       -4.164034    1.467935    1.384684
      5          1           0       -4.078842   -0.292101    1.283960
      6          1           0       -5.016109    0.634034    0.112043
      7          7           0       -1.629278    0.894598    0.646465
      8          1           0       -2.944797    1.667500   -0.770183
      9          1           0       -1.409697    1.869700    0.785248
     10          1           0       -1.774889    0.501502    1.567283
     11          8           0       -3.647641   -0.766491   -1.879666
     12          1           0       -4.471994   -0.302959   -1.716624
     13          8           0       -1.567949   -0.896051   -1.288316
     14         29           0       -0.083446   -0.212761   -0.135195
     15         17           0       -0.019839   -1.999056    1.536627
     16          6           0        2.386275   -0.327166   -1.384962
     17          6           0        2.663111    0.776962   -0.397654
     18          6           0        2.778610    2.111920   -1.128575
     19          1           0        3.032009    2.889707   -0.415971
     20          1           0        1.841917    2.369649   -1.613796
     21          1           0        3.561524    2.065772   -1.876198
     22          7           0        1.556186    0.788451    0.573151
     23          1           0        3.604016    0.553568    0.095262
     24          1           0        1.808007    0.266972    1.402176
     25          1           0        1.374825    1.733465    0.877992
     26          8           0        3.392283   -0.638558   -2.146036
     27          1           0        3.152005   -1.328731   -2.774424
     28          8           0        1.294552   -0.867888   -1.476013
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516227   0.000000
     3  C    2.547025   1.525257   0.000000
     4  H    3.464569   2.137068   1.084222   0.000000
     5  H    2.812094   2.168818   1.085747   1.764973   0.000000
     6  H    2.852300   2.180444   1.085057   1.743856   1.763402
     7  N    2.413688   1.471857   2.493013   2.701606   2.795536
     8  H    2.084078   1.088041   2.147288   2.483912   3.057058
     9  H    3.200484   2.045288   2.971544   2.847300   3.470798
    10  H    2.975286   2.053319   2.489770   2.583670   2.453217
    11  O    1.301786   2.442407   2.970936   3.989398   3.227926
    12  H    1.906978   2.490168   2.618555   3.584552   3.026250
    13  O    1.219983   2.393433   3.568400   4.412824   3.644989
    14  Cu   2.765236   2.943476   4.194908   4.667544   4.240694
    15  Cl   4.097218   4.312899   4.928160   5.405318   4.410560
    16  C    5.047577   5.496301   6.887427   7.334841   6.994435
    17  C    5.489574   5.525136   6.860951   7.089717   7.030267
    18  C    5.970905   5.873166   7.278834   7.411578   7.656650
    19  H    6.591573   6.262917   7.572828   7.552936   7.973574
    20  H    5.283536   5.171978   6.618619   6.773140   7.108959
    21  H    6.714797   6.769188   8.218321   8.406843   8.597753
    22  N    4.690103   4.472908   5.667105   5.817319   5.781555
    23  H    6.445493   6.469420   7.735433   7.927250   7.820132
    24  H    5.174998   4.944315   5.966865   6.091625   5.914519
    25  H    4.970823   4.460793   5.595403   5.568322   5.831828
    26  O    6.136797   6.708334   8.121779   8.602397   8.228160
    27  H    6.109641   6.883079   8.283462   8.868142   8.356449
    28  O    3.996074   4.654861   6.013499   6.590586   6.068142
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438623   0.000000
     8  H    2.477239   2.082032   0.000000
     9  H    3.871213   1.009109   2.194717   0.000000
    10  H    3.555389   1.011748   2.862164   1.617687   0.000000
    11  O    2.793041   3.635154   2.765729   4.365738   4.122676
    12  H    2.125568   3.885790   2.666607   4.511926   4.324994
    13  O    4.023925   2.636961   2.955667   3.460360   3.185973
    14  Cu   5.010923   2.055926   3.482229   2.634919   2.503913
    15  Cl   5.824544   3.428689   5.226890   4.178941   3.055148
    16  C    7.613162   4.663054   5.725118   4.893407   5.168920
    17  C    7.697443   4.419120   5.690383   4.379622   4.861348
    18  C    8.030001   4.905314   5.751811   4.611214   5.531315
    19  H    8.374907   5.180427   6.110766   4.712970   5.722158
    20  H    7.281717   4.397016   4.910939   4.071652   5.166287
    21  H    8.920693   5.888963   6.611663   5.642231   6.540780
    22  N    6.590260   3.188075   4.778715   3.163944   3.488080
    23  H    8.620517   5.273281   6.699014   5.229302   5.576933
    24  H    6.954692   3.574904   5.410154   3.647321   3.594358
    25  H    6.529890   3.127609   4.623847   2.789395   3.451602
    26  O    8.798834   5.946822   6.882547   6.159772   6.464375
    27  H    8.882693   6.285406   7.082752   6.611380   6.817218
    28  O    6.678483   4.019956   4.989836   4.463255   4.534131
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959689   0.000000
    13  O    2.166010   2.994776   0.000000
    14  Cu   4.006655   4.665663   2.000081   0.000000
    15  Cl   5.133344   5.769061   3.404933   2.447424   0.000000
    16  C    6.070082   6.866327   3.996106   2.770294   4.137666
    17  C    6.663647   7.335914   4.636175   2.931213   4.318094
    18  C    7.081390   7.664770   5.288287   3.818679   5.642228
    19  H    7.754220   8.258019   6.021011   4.405701   6.084934
    20  H    6.327821   6.857032   4.732644   3.544308   5.698849
    21  H    7.745566   8.376978   5.952268   4.637737   6.402839
    22  N    5.959360   6.540122   4.007845   2.047577   3.343999
    23  H    7.630822   8.320969   5.546613   3.773294   4.661089
    24  H    6.450010   7.034924   4.470845   2.484200   2.914443
    25  H    6.251370   6.712999   4.501907   2.634558   4.038638
    26  O    7.046124   7.883139   5.040426   4.038004   5.201494
    27  H    6.881272   7.765083   4.967262   4.321928   5.393986
    28  O    4.959687   5.799146   2.868787   2.031222   3.476084
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506822   0.000000
    18  C    2.483707   1.526335   0.000000
    19  H    3.421139   2.144788   1.084882   0.000000
    20  H    2.760707   2.165643   1.085936   1.766795   0.000000
    21  H    2.710843   2.157375   1.083524   1.758271   1.765855
    22  N    2.401636   1.472371   2.478258   2.751671   2.713774
    23  H    2.109420   1.085438   2.146517   2.458882   3.053527
    24  H    2.907841   2.056862   3.278811   3.417979   3.676750
    25  H    3.223382   2.049841   2.477932   2.399478   2.613792
    26  O    1.299326   2.364789   2.996156   3.946083   3.425817
    27  H    1.876187   3.212786   3.832274   4.834451   4.091625
    28  O    1.221691   2.396109   3.346998   4.273402   3.286371
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413537   0.000000
    23  H    2.484999   2.115929   0.000000
    24  H    4.130162   1.011255   2.239601   0.000000
    25  H    3.532370   1.009392   2.640855   1.616483   0.000000
    26  O    2.723023   3.577930   2.547432   3.989953   4.340664
    27  H    3.535133   4.270287   3.461569   4.668682   5.086802
    28  O    3.729030   2.647825   3.134177   3.136163   3.509247
                   26         27         28
    26  O    0.000000
    27  H    0.963818   0.000000
    28  O    2.214046   2.312656   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.99D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.365163   -0.866232    0.751763
      2          6           0       -2.633288   -0.771511   -0.737560
      3          6           0       -3.994365   -0.174135   -1.079641
      4          1           0       -4.095123   -0.129873   -2.158263
      5          1           0       -4.095808    0.828821   -0.676361
      6          1           0       -4.813523   -0.781583   -0.709053
      7          7           0       -1.520186   -0.026160   -1.347328
      8          1           0       -2.587758   -1.796446   -1.099868
      9          1           0       -1.267041   -0.453128   -2.225916
     10          1           0       -1.810159    0.918864   -1.562914
     11          8           0       -3.270046   -1.362735    1.545059
     12          1           0       -4.081589   -1.619763    1.101960
     13          8           0       -1.299389   -0.519444    1.233657
     14         29           0        0.052339    0.214263   -0.044948
     15         17           0       -0.209698    2.602497    0.421483
     16          6           0        2.657462   -0.368095    0.695808
     17          6           0        2.860288   -0.183789   -0.785882
     18          6           0        3.147639   -1.530913   -1.443440
     19          1           0        3.345978   -1.379123   -2.499181
     20          1           0        2.300671   -2.202094   -1.336591
     21          1           0        4.020216   -1.990758   -0.994913
     22          7           0        1.635187    0.428797   -1.326016
     23          1           0        3.712312    0.474106   -0.925192
     24          1           0        1.743569    1.431697   -1.397295
     25          1           0        1.467641    0.095318   -2.263882
     26          8           0        3.737713   -0.652270    1.359549
     27          1           0        3.545927   -0.785995    2.294579
     28          8           0        1.559381   -0.280116    1.224019
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8050571      0.3156984      0.3010711
 Leave Link  202 at Thu Jul  1 15:15:21 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42740-102.73138 -39.82998 -34.89467 -34.88983
 Alpha  occ. eigenvalues --  -34.85611 -19.80360 -19.80117 -19.76320 -19.76217
 Alpha  occ. eigenvalues --  -14.88089 -14.87908 -10.79888 -10.79544 -10.68937
 Alpha  occ. eigenvalues --  -10.68248 -10.61688 -10.61270  -9.80847  -7.45776
 Alpha  occ. eigenvalues --   -7.45651  -7.45650  -4.81281  -3.26391  -3.25455
 Alpha  occ. eigenvalues --   -3.18702  -1.32258  -1.32186  -1.23056  -1.22587
 Alpha  occ. eigenvalues --   -1.09063  -1.08744  -0.91451  -0.90966  -0.84369
 Alpha  occ. eigenvalues --   -0.81368  -0.80809  -0.77253  -0.73850  -0.67859
 Alpha  occ. eigenvalues --   -0.67144  -0.65592  -0.64266  -0.63492  -0.62997
 Alpha  occ. eigenvalues --   -0.60200  -0.59331  -0.58792  -0.58226  -0.57719
 Alpha  occ. eigenvalues --   -0.56380  -0.55199  -0.54541  -0.54128  -0.52826
 Alpha  occ. eigenvalues --   -0.52354  -0.50888  -0.49259  -0.48774  -0.48043
 Alpha  occ. eigenvalues --   -0.46741  -0.46388  -0.45112  -0.44554  -0.44185
 Alpha  occ. eigenvalues --   -0.42780  -0.41676  -0.38503  -0.33851  -0.32936
 Alpha  occ. eigenvalues --   -0.32920
 Alpha virt. eigenvalues --   -0.00852  -0.00052   0.00856   0.01568   0.01902
 Alpha virt. eigenvalues --    0.02361   0.03350   0.03598   0.04048   0.05023
 Alpha virt. eigenvalues --    0.05238   0.06020   0.06238   0.06563   0.07356
 Alpha virt. eigenvalues --    0.07663   0.07867   0.08574   0.09310   0.09749
 Alpha virt. eigenvalues --    0.10309   0.10713   0.10957   0.11646   0.11711
 Alpha virt. eigenvalues --    0.12228   0.12819   0.13212   0.13626   0.14090
 Alpha virt. eigenvalues --    0.14392   0.14462   0.14997   0.15075   0.15796
 Alpha virt. eigenvalues --    0.16163   0.16538   0.16953   0.17184   0.17657
 Alpha virt. eigenvalues --    0.17764   0.18327   0.18624   0.18895   0.19423
 Alpha virt. eigenvalues --    0.19903   0.19906   0.20934   0.21544   0.21841
 Alpha virt. eigenvalues --    0.22235   0.23255   0.23705   0.23973   0.24151
 Alpha virt. eigenvalues --    0.24870   0.25076   0.25294   0.26362   0.26746
 Alpha virt. eigenvalues --    0.26881   0.27653   0.28351   0.29115   0.29163
 Alpha virt. eigenvalues --    0.29950   0.30136   0.30183   0.31085   0.31897
 Alpha virt. eigenvalues --    0.32450   0.32943   0.33171   0.34216   0.34271
 Alpha virt. eigenvalues --    0.34728   0.35351   0.36021   0.36872   0.37942
 Alpha virt. eigenvalues --    0.38601   0.39013   0.39756   0.40428   0.41443
 Alpha virt. eigenvalues --    0.41740   0.42536   0.43115   0.43479   0.44530
 Alpha virt. eigenvalues --    0.44954   0.46024   0.46428   0.47391   0.48529
 Alpha virt. eigenvalues --    0.49187   0.50752   0.51143   0.52851   0.54719
 Alpha virt. eigenvalues --    0.55280   0.56712   0.57525   0.58722   0.59535
 Alpha virt. eigenvalues --    0.62778   0.64618   0.72426   0.73718   0.74923
 Alpha virt. eigenvalues --    0.75828   0.77278   0.78202   0.79959   0.80296
 Alpha virt. eigenvalues --    0.82002   0.83088   0.83780   0.84185   0.84965
 Alpha virt. eigenvalues --    0.86080   0.87334   0.87438   0.88174   0.90974
 Alpha virt. eigenvalues --    0.92406   0.92845   0.95829   0.97648   0.98986
 Alpha virt. eigenvalues --    1.00535   1.02159   1.03087   1.04718   1.05813
 Alpha virt. eigenvalues --    1.06051   1.06440   1.07055   1.08322   1.08693
 Alpha virt. eigenvalues --    1.10114   1.10958   1.11694   1.12402   1.13408
 Alpha virt. eigenvalues --    1.14770   1.16231   1.18276   1.20031   1.20880
 Alpha virt. eigenvalues --    1.21782   1.22038   1.23630   1.24571   1.25332
 Alpha virt. eigenvalues --    1.26756   1.28301   1.29497   1.30984   1.31912
 Alpha virt. eigenvalues --    1.32261   1.33121   1.35222   1.37842   1.38434
 Alpha virt. eigenvalues --    1.41862   1.42755   1.42872   1.44146   1.44745
 Alpha virt. eigenvalues --    1.46476   1.48880   1.50838   1.51203   1.54211
 Alpha virt. eigenvalues --    1.56262   1.58038   1.60010   1.62264   1.63355
 Alpha virt. eigenvalues --    1.64164   1.67952   1.68701   1.69890   1.72616
 Alpha virt. eigenvalues --    1.73901   1.78436   1.78907   1.79676   1.82299
 Alpha virt. eigenvalues --    1.83884   1.87120   1.88199   1.91620   1.92645
 Alpha virt. eigenvalues --    1.93491   1.94702   1.97455   1.97967   1.99032
 Alpha virt. eigenvalues --    1.99139   2.01431   2.03237   2.04938   2.06401
 Alpha virt. eigenvalues --    2.08833   2.11007   2.11613   2.13077   2.13804
 Alpha virt. eigenvalues --    2.14764   2.15698   2.18922   2.19506   2.20865
 Alpha virt. eigenvalues --    2.23230   2.24221   2.24978   2.25800   2.26696
 Alpha virt. eigenvalues --    2.31245   2.32600   2.36538   2.37288   2.38377
 Alpha virt. eigenvalues --    2.39660   2.41084   2.41654   2.43878   2.44548
 Alpha virt. eigenvalues --    2.46004   2.47109   2.47990   2.48595   2.50098
 Alpha virt. eigenvalues --    2.52305   2.53793   2.54638   2.56042   2.56439
 Alpha virt. eigenvalues --    2.58164   2.61468   2.62099   2.63861   2.65139
 Alpha virt. eigenvalues --    2.65964   2.67521   2.68249   2.71062   2.72299
 Alpha virt. eigenvalues --    2.74752   2.76707   2.78140   2.79581   2.81053
 Alpha virt. eigenvalues --    2.82962   2.83276   2.84335   2.85902   2.86925
 Alpha virt. eigenvalues --    2.87947   2.89364   2.91845   2.94692   2.95623
 Alpha virt. eigenvalues --    2.99807   3.00592   3.01277   3.02377   3.03537
 Alpha virt. eigenvalues --    3.04697   3.06145   3.07870   3.11512   3.13627
 Alpha virt. eigenvalues --    3.17175   3.19295   3.21756   3.23249   3.35726
 Alpha virt. eigenvalues --    3.37430   3.40334   3.41447   3.47774   3.51079
 Alpha virt. eigenvalues --    3.52492   3.54012   3.60182   3.60734   3.61604
 Alpha virt. eigenvalues --    3.63884   3.66051   3.68122   3.68726   3.72890
 Alpha virt. eigenvalues --    3.96555   4.13277   4.23889   4.46375   4.48285
 Alpha virt. eigenvalues --    4.57287   4.59112   4.60866   4.66693   4.69162
 Alpha virt. eigenvalues --    4.71410   4.74204   4.85089   4.91569   4.95602
 Alpha virt. eigenvalues --    4.99133  40.80728
  Beta  occ. eigenvalues -- -325.42698-102.73140 -39.80044 -34.85739 -34.85586
  Beta  occ. eigenvalues --  -34.84825 -19.80357 -19.80113 -19.76167 -19.76043
  Beta  occ. eigenvalues --  -14.87890 -14.87700 -10.79892 -10.79548 -10.68940
  Beta  occ. eigenvalues --  -10.68252 -10.61685 -10.61270  -9.80849  -7.45779
  Beta  occ. eigenvalues --   -7.45654  -7.45652  -4.74566  -3.16620  -3.15685
  Beta  occ. eigenvalues --   -3.15523  -1.32157  -1.32078  -1.22807  -1.22356
  Beta  occ. eigenvalues --   -1.08734  -1.08380  -0.91356  -0.90855  -0.84369
  Beta  occ. eigenvalues --   -0.81342  -0.80726  -0.77025  -0.73675  -0.66988
  Beta  occ. eigenvalues --   -0.66518  -0.64182  -0.63284  -0.62856  -0.62414
  Beta  occ. eigenvalues --   -0.58938  -0.58542  -0.58013  -0.57346  -0.55124
  Beta  occ. eigenvalues --   -0.53843  -0.52514  -0.52203  -0.51651  -0.50998
  Beta  occ. eigenvalues --   -0.50397  -0.49314  -0.48376  -0.48084  -0.46742
  Beta  occ. eigenvalues --   -0.46459  -0.44894  -0.44230  -0.43833  -0.43416
  Beta  occ. eigenvalues --   -0.42354  -0.40861  -0.33497  -0.32899  -0.32889
  Beta virt. eigenvalues --   -0.03731  -0.00816  -0.00033   0.00890   0.01591
  Beta virt. eigenvalues --    0.01917   0.02380   0.03364   0.03620   0.04056
  Beta virt. eigenvalues --    0.05040   0.05269   0.06027   0.06246   0.06569
  Beta virt. eigenvalues --    0.07374   0.07686   0.07888   0.08596   0.09329
  Beta virt. eigenvalues --    0.09765   0.10345   0.10733   0.10964   0.11678
  Beta virt. eigenvalues --    0.11727   0.12240   0.12844   0.13246   0.13647
  Beta virt. eigenvalues --    0.14118   0.14410   0.14502   0.15055   0.15089
  Beta virt. eigenvalues --    0.15844   0.16182   0.16558   0.17031   0.17206
  Beta virt. eigenvalues --    0.17670   0.17781   0.18353   0.18644   0.18923
  Beta virt. eigenvalues --    0.19437   0.19918   0.20029   0.20984   0.21602
  Beta virt. eigenvalues --    0.21875   0.22262   0.23318   0.23773   0.24050
  Beta virt. eigenvalues --    0.24244   0.24913   0.25105   0.25325   0.26401
  Beta virt. eigenvalues --    0.26813   0.26984   0.27751   0.28404   0.29160
  Beta virt. eigenvalues --    0.29186   0.29994   0.30163   0.30204   0.31110
  Beta virt. eigenvalues --    0.31938   0.32499   0.32992   0.33201   0.34259
  Beta virt. eigenvalues --    0.34312   0.34756   0.35385   0.36062   0.37013
  Beta virt. eigenvalues --    0.38007   0.38628   0.39086   0.39821   0.40465
  Beta virt. eigenvalues --    0.41529   0.41816   0.42568   0.43180   0.43568
  Beta virt. eigenvalues --    0.44595   0.44989   0.46116   0.46543   0.47437
  Beta virt. eigenvalues --    0.48632   0.49284   0.50847   0.51284   0.52917
  Beta virt. eigenvalues --    0.54834   0.55380   0.56793   0.57619   0.58906
  Beta virt. eigenvalues --    0.59777   0.63042   0.64728   0.72479   0.73758
  Beta virt. eigenvalues --    0.75056   0.75892   0.77677   0.78449   0.80019
  Beta virt. eigenvalues --    0.80312   0.82052   0.83124   0.83824   0.84210
  Beta virt. eigenvalues --    0.84979   0.86107   0.87428   0.87613   0.88192
  Beta virt. eigenvalues --    0.91165   0.92522   0.92932   0.95879   0.97705
  Beta virt. eigenvalues --    0.99053   1.00626   1.02230   1.03135   1.04771
  Beta virt. eigenvalues --    1.05935   1.06180   1.06557   1.07098   1.08515
  Beta virt. eigenvalues --    1.08798   1.10222   1.11017   1.11848   1.12446
  Beta virt. eigenvalues --    1.13477   1.14821   1.16387   1.18367   1.20116
  Beta virt. eigenvalues --    1.20958   1.21919   1.22106   1.23713   1.24660
  Beta virt. eigenvalues --    1.25409   1.26816   1.28339   1.29625   1.31093
  Beta virt. eigenvalues --    1.31938   1.32352   1.33198   1.35564   1.37978
  Beta virt. eigenvalues --    1.38517   1.41907   1.42804   1.42960   1.44225
  Beta virt. eigenvalues --    1.44797   1.46603   1.49002   1.50910   1.51700
  Beta virt. eigenvalues --    1.54303   1.56387   1.58205   1.60153   1.62366
  Beta virt. eigenvalues --    1.63434   1.64256   1.68098   1.68829   1.69989
  Beta virt. eigenvalues --    1.72911   1.74019   1.78940   1.79463   1.79771
  Beta virt. eigenvalues --    1.82538   1.84073   1.87229   1.88291   1.91702
  Beta virt. eigenvalues --    1.92848   1.93612   1.94796   1.97555   1.98022
  Beta virt. eigenvalues --    1.99186   1.99310   2.01579   2.03510   2.05089
  Beta virt. eigenvalues --    2.06545   2.09094   2.11086   2.11719   2.13215
  Beta virt. eigenvalues --    2.13870   2.14823   2.15775   2.19083   2.19737
  Beta virt. eigenvalues --    2.20983   2.23451   2.24369   2.25028   2.25918
  Beta virt. eigenvalues --    2.26724   2.31763   2.33117   2.36776   2.37432
  Beta virt. eigenvalues --    2.38775   2.39966   2.41456   2.42121   2.44102
  Beta virt. eigenvalues --    2.44767   2.46305   2.47320   2.48197   2.48755
  Beta virt. eigenvalues --    2.50246   2.52576   2.54102   2.55275   2.56512
  Beta virt. eigenvalues --    2.56600   2.58363   2.61592   2.62539   2.64177
  Beta virt. eigenvalues --    2.65429   2.66072   2.67846   2.68373   2.71332
  Beta virt. eigenvalues --    2.72802   2.75166   2.76794   2.78477   2.80303
  Beta virt. eigenvalues --    2.81191   2.83359   2.83576   2.84472   2.86156
  Beta virt. eigenvalues --    2.87100   2.88204   2.91617   2.92449   2.94983
  Beta virt. eigenvalues --    2.95855   3.00131   3.00984   3.01316   3.03020
  Beta virt. eigenvalues --    3.03784   3.06057   3.06664   3.08699   3.11669
  Beta virt. eigenvalues --    3.14453   3.17613   3.19438   3.21847   3.23327
  Beta virt. eigenvalues --    3.35890   3.37735   3.40373   3.41512   3.47851
  Beta virt. eigenvalues --    3.51114   3.52603   3.54041   3.60195   3.60745
  Beta virt. eigenvalues --    3.61612   3.63911   3.66072   3.68181   3.68803
  Beta virt. eigenvalues --    3.72979   3.97078   4.14986   4.25519   4.46450
  Beta virt. eigenvalues --    4.48369   4.57304   4.59233   4.60891   4.66798
  Beta virt. eigenvalues --    4.69201   4.71500   4.74277   4.85226   4.91603
  Beta virt. eigenvalues --    4.95706   4.99209  40.82724
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.622849  -0.589185  -0.064552  -0.030161  -0.013636   0.047893
     2  C   -0.589185   6.495441   0.115152  -0.056346  -0.022570  -0.066666
     3  C   -0.064552   0.115152   5.366867   0.456095   0.375829   0.383139
     4  H   -0.030161  -0.056346   0.456095   0.507190  -0.034889  -0.025201
     5  H   -0.013636  -0.022570   0.375829  -0.034889   0.517298  -0.034141
     6  H    0.047893  -0.066666   0.383139  -0.025201  -0.034141   0.551744
     7  N    0.065034  -0.033018  -0.101265  -0.013108   0.000007   0.016444
     8  H   -0.060792   0.406326  -0.021341  -0.007310   0.006431  -0.008940
     9  H    0.020983  -0.062319  -0.013573  -0.002984   0.005241  -0.000905
    10  H    0.030878  -0.094843   0.017185  -0.005227   0.002554  -0.000685
    11  O    0.307730  -0.054940  -0.004118   0.001080  -0.002742   0.001638
    12  H   -0.068095   0.034605   0.010999   0.005202  -0.004105   0.001828
    13  O    0.410521  -0.187408   0.006794  -0.000993   0.001102  -0.000181
    14  Cu  -0.338699   0.290496  -0.012263   0.008986   0.005764  -0.005610
    15  Cl   0.013928  -0.027676  -0.009945  -0.000815  -0.000653   0.000557
    16  C   -0.042441   0.005915   0.004250  -0.000361   0.000362   0.000162
    17  C    0.059457  -0.071950  -0.003876   0.000424  -0.000730   0.000001
    18  C   -0.012292   0.030866   0.000308   0.000063   0.000085  -0.000042
    19  H   -0.000458   0.001421  -0.000210   0.000003   0.000021  -0.000019
    20  H    0.004251  -0.006071   0.000485   0.000064  -0.000053   0.000053
    21  H   -0.000868   0.000431  -0.000084  -0.000011   0.000004   0.000000
    22  N   -0.033021   0.006197  -0.005520  -0.000601   0.001047  -0.000206
    23  H    0.002536  -0.003627   0.000240   0.000034  -0.000047   0.000011
    24  H   -0.004115   0.001209  -0.000195  -0.000085   0.000339  -0.000063
    25  H   -0.003194   0.009638   0.000743   0.000313  -0.000202  -0.000008
    26  O   -0.000197  -0.000388   0.000037  -0.000005   0.000000   0.000003
    27  H    0.000316  -0.001079   0.000102  -0.000008  -0.000007   0.000010
    28  O   -0.028777   0.010308  -0.002431  -0.000078   0.000490  -0.000152
               7          8          9         10         11         12
     1  C    0.065034  -0.060792   0.020983   0.030878   0.307730  -0.068095
     2  C   -0.033018   0.406326  -0.062319  -0.094843  -0.054940   0.034605
     3  C   -0.101265  -0.021341  -0.013573   0.017185  -0.004118   0.010999
     4  H   -0.013108  -0.007310  -0.002984  -0.005227   0.001080   0.005202
     5  H    0.000007   0.006431   0.005241   0.002554  -0.002742  -0.004105
     6  H    0.016444  -0.008940  -0.000905  -0.000685   0.001638   0.001828
     7  N    7.050766  -0.037229   0.346071   0.365596  -0.000457   0.003363
     8  H   -0.037229   0.481917  -0.004673   0.007310   0.001434  -0.006687
     9  H    0.346071  -0.004673   0.335907  -0.020356  -0.001142  -0.000082
    10  H    0.365596   0.007310  -0.020356   0.323996   0.000385   0.000244
    11  O   -0.000457   0.001434  -0.001142   0.000385   7.984400   0.221386
    12  H    0.003363  -0.006687  -0.000082   0.000244   0.221386   0.360949
    13  O    0.022564  -0.002615   0.001852   0.006424  -0.055483   0.007795
    14  Cu  -0.235011   0.013697  -0.008724  -0.054883  -0.010179  -0.011913
    15  Cl   0.003091  -0.001701   0.004507   0.006045   0.001381   0.000403
    16  C   -0.031191   0.000205   0.000644  -0.003797  -0.000724  -0.000854
    17  C    0.046024  -0.004119   0.010701   0.009917   0.000852   0.001099
    18  C   -0.020133   0.001950  -0.005003  -0.003655  -0.000260  -0.000117
    19  H   -0.000403   0.000284  -0.000351  -0.000136   0.000005  -0.000004
    20  H    0.002415  -0.001455   0.000575   0.000022   0.000003   0.000080
    21  H   -0.000262   0.000056   0.000152   0.000069   0.000006   0.000001
    22  N    0.087328  -0.001611  -0.002144  -0.005115  -0.000246  -0.000469
    23  H    0.001397  -0.000212   0.000409   0.000318   0.000003   0.000023
    24  H    0.000775  -0.000290   0.001371  -0.000150   0.000155  -0.000004
    25  H   -0.008697   0.000301  -0.005299   0.000696  -0.000023   0.000064
    26  O    0.000161   0.000000   0.000017   0.000019  -0.000014  -0.000015
    27  H    0.000137  -0.000030   0.000048  -0.000029  -0.000023  -0.000028
    28  O    0.011612  -0.000234   0.000519   0.002046   0.000423   0.000030
              13         14         15         16         17         18
     1  C    0.410521  -0.338699   0.013928  -0.042441   0.059457  -0.012292
     2  C   -0.187408   0.290496  -0.027676   0.005915  -0.071950   0.030866
     3  C    0.006794  -0.012263  -0.009945   0.004250  -0.003876   0.000308
     4  H   -0.000993   0.008986  -0.000815  -0.000361   0.000424   0.000063
     5  H    0.001102   0.005764  -0.000653   0.000362  -0.000730   0.000085
     6  H   -0.000181  -0.005610   0.000557   0.000162   0.000001  -0.000042
     7  N    0.022564  -0.235011   0.003091  -0.031191   0.046024  -0.020133
     8  H   -0.002615   0.013697  -0.001701   0.000205  -0.004119   0.001950
     9  H    0.001852  -0.008724   0.004507   0.000644   0.010701  -0.005003
    10  H    0.006424  -0.054883   0.006045  -0.003797   0.009917  -0.003655
    11  O   -0.055483  -0.010179   0.001381  -0.000724   0.000852  -0.000260
    12  H    0.007795  -0.011913   0.000403  -0.000854   0.001099  -0.000117
    13  O    8.063622   0.149985   0.002539  -0.010575   0.009352  -0.003448
    14  Cu   0.149985  29.203100   0.018182  -0.057251  -0.111761   0.076076
    15  Cl   0.002539   0.018182  17.706037  -0.003849  -0.000764  -0.003416
    16  C   -0.010575  -0.057251  -0.003849   6.062946  -1.945069   0.399842
    17  C    0.009352  -0.111761  -0.000764  -1.945069   9.971279  -1.294467
    18  C   -0.003448   0.076076  -0.003416   0.399842  -1.294467   5.979461
    19  H   -0.000157   0.013510  -0.000298  -0.004191  -0.053689   0.431998
    20  H   -0.000332  -0.020880  -0.000322  -0.046733   0.061552   0.351785
    21  H    0.000211  -0.004663   0.000324   0.043408  -0.172764   0.478637
    22  N    0.007851  -0.235837   0.003062   0.212312  -0.613814   0.252825
    23  H    0.000001   0.009994  -0.002154  -0.177031   0.663295  -0.104998
    24  H    0.001386  -0.056045   0.006390   0.019672  -0.033441  -0.013988
    25  H   -0.001048   0.013008   0.002539   0.018464  -0.071650   0.018429
    26  O   -0.000293   0.008950   0.001110   0.368602  -0.186039   0.009959
    27  H    0.000198   0.007189  -0.001246   0.011082  -0.020898   0.005907
    28  O    0.016308   0.050787   0.000498   0.350423   0.065606  -0.070069
              19         20         21         22         23         24
     1  C   -0.000458   0.004251  -0.000868  -0.033021   0.002536  -0.004115
     2  C    0.001421  -0.006071   0.000431   0.006197  -0.003627   0.001209
     3  C   -0.000210   0.000485  -0.000084  -0.005520   0.000240  -0.000195
     4  H    0.000003   0.000064  -0.000011  -0.000601   0.000034  -0.000085
     5  H    0.000021  -0.000053   0.000004   0.001047  -0.000047   0.000339
     6  H   -0.000019   0.000053   0.000000  -0.000206   0.000011  -0.000063
     7  N   -0.000403   0.002415  -0.000262   0.087328   0.001397   0.000775
     8  H    0.000284  -0.001455   0.000056  -0.001611  -0.000212  -0.000290
     9  H   -0.000351   0.000575   0.000152  -0.002144   0.000409   0.001371
    10  H   -0.000136   0.000022   0.000069  -0.005115   0.000318  -0.000150
    11  O    0.000005   0.000003   0.000006  -0.000246   0.000003   0.000155
    12  H   -0.000004   0.000080   0.000001  -0.000469   0.000023  -0.000004
    13  O   -0.000157  -0.000332   0.000211   0.007851   0.000001   0.001386
    14  Cu   0.013510  -0.020880  -0.004663  -0.235837   0.009994  -0.056045
    15  Cl  -0.000298  -0.000322   0.000324   0.003062  -0.002154   0.006390
    16  C   -0.004191  -0.046733   0.043408   0.212312  -0.177031   0.019672
    17  C   -0.053689   0.061552  -0.172764  -0.613814   0.663295  -0.033441
    18  C    0.431998   0.351785   0.478637   0.252825  -0.104998  -0.013988
    19  H    0.509175  -0.042219  -0.015504  -0.007373  -0.015346  -0.000043
    20  H   -0.042219   0.546863  -0.041864  -0.017272   0.020836   0.000891
    21  H   -0.015504  -0.041864   0.512499   0.023265  -0.015393  -0.000932
    22  N   -0.007373  -0.017272   0.023265   7.265565  -0.120362   0.340147
    23  H   -0.015346   0.020836  -0.015393  -0.120362   0.520474  -0.003152
    24  H   -0.000043   0.000891  -0.000932   0.340147  -0.003152   0.321045
    25  H    0.001398  -0.000816   0.001178   0.321928  -0.001019  -0.024584
    26  O   -0.000264  -0.005270   0.012535   0.012070  -0.006363   0.001328
    27  H    0.000139  -0.000344  -0.000620   0.002263  -0.000976  -0.000525
    28  O   -0.001381   0.004436   0.000987  -0.005854   0.004853   0.013497
              25         26         27         28
     1  C   -0.003194  -0.000197   0.000316  -0.028777
     2  C    0.009638  -0.000388  -0.001079   0.010308
     3  C    0.000743   0.000037   0.000102  -0.002431
     4  H    0.000313  -0.000005  -0.000008  -0.000078
     5  H   -0.000202   0.000000  -0.000007   0.000490
     6  H   -0.000008   0.000003   0.000010  -0.000152
     7  N   -0.008697   0.000161   0.000137   0.011612
     8  H    0.000301   0.000000  -0.000030  -0.000234
     9  H   -0.005299   0.000017   0.000048   0.000519
    10  H    0.000696   0.000019  -0.000029   0.002046
    11  O   -0.000023  -0.000014  -0.000023   0.000423
    12  H    0.000064  -0.000015  -0.000028   0.000030
    13  O   -0.001048  -0.000293   0.000198   0.016308
    14  Cu   0.013008   0.008950   0.007189   0.050787
    15  Cl   0.002539   0.001110  -0.001246   0.000498
    16  C    0.018464   0.368602   0.011082   0.350423
    17  C   -0.071650  -0.186039  -0.020898   0.065606
    18  C    0.018429   0.009959   0.005907  -0.070069
    19  H    0.001398  -0.000264   0.000139  -0.001381
    20  H   -0.000816  -0.005270  -0.000344   0.004436
    21  H    0.001178   0.012535  -0.000620   0.000987
    22  N    0.321928   0.012070   0.002263  -0.005854
    23  H   -0.001019  -0.006363  -0.000976   0.004853
    24  H   -0.024584   0.001328  -0.000525   0.013497
    25  H    0.349910  -0.000047   0.000168   0.000188
    26  O   -0.000047   8.096344   0.244662  -0.127618
    27  H    0.000168   0.244662   0.308542  -0.005802
    28  O    0.000188  -0.127618  -0.005802   8.141073
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.067728   0.053294   0.007097   0.001854   0.002632  -0.004409
     2  C    0.053294  -0.033341  -0.008557  -0.000580  -0.002060   0.001795
     3  C    0.007097  -0.008557   0.000522  -0.000444  -0.000254   0.001660
     4  H    0.001854  -0.000580  -0.000444   0.000006  -0.000182   0.000202
     5  H    0.002632  -0.002060  -0.000254  -0.000182  -0.000457   0.000446
     6  H   -0.004409   0.001795   0.001660   0.000202   0.000446   0.000198
     7  N   -0.022828   0.017213   0.001407   0.000032   0.001189  -0.000619
     8  H    0.003595  -0.002548  -0.000518  -0.000185  -0.000186   0.000391
     9  H   -0.000782   0.000346   0.000298   0.000020   0.000015  -0.000055
    10  H   -0.001446   0.001933  -0.000178   0.000198   0.000110  -0.000087
    11  O    0.000909  -0.004153   0.000752  -0.000047  -0.000017   0.000306
    12  H    0.002368  -0.000192  -0.001094  -0.000024  -0.000098  -0.000079
    13  O    0.003836  -0.009231   0.001364  -0.000011  -0.000006   0.000141
    14  Cu   0.021781  -0.017171  -0.000225  -0.000701  -0.001080   0.000698
    15  Cl  -0.001868   0.001603  -0.000206   0.000061   0.000127  -0.000043
    16  C    0.009734  -0.009561  -0.000129  -0.000074  -0.000141   0.000093
    17  C   -0.007844   0.007806   0.000122   0.000076   0.000090  -0.000067
    18  C   -0.000183   0.000242   0.000011   0.000004   0.000007  -0.000005
    19  H    0.000006   0.000034  -0.000010   0.000000  -0.000001   0.000000
    20  H   -0.000533   0.000421   0.000032   0.000002   0.000007  -0.000007
    21  H    0.000048  -0.000041  -0.000002   0.000001  -0.000001   0.000000
    22  N    0.003373  -0.004665   0.000268  -0.000071  -0.000043   0.000075
    23  H   -0.000221   0.000250  -0.000005   0.000002   0.000002  -0.000001
    24  H    0.000445  -0.000306  -0.000064   0.000000  -0.000016   0.000007
    25  H    0.000858  -0.000741  -0.000037  -0.000014  -0.000029   0.000018
    26  O   -0.000014   0.000020  -0.000003   0.000000   0.000000   0.000000
    27  H    0.000195  -0.000168  -0.000004  -0.000001  -0.000002   0.000001
    28  O   -0.000912   0.002155  -0.000251   0.000029   0.000008  -0.000021
               7          8          9         10         11         12
     1  C   -0.022828   0.003595  -0.000782  -0.001446   0.000909   0.002368
     2  C    0.017213  -0.002548   0.000346   0.001933  -0.004153  -0.000192
     3  C    0.001407  -0.000518   0.000298  -0.000178   0.000752  -0.001094
     4  H    0.000032  -0.000185   0.000020   0.000198  -0.000047  -0.000024
     5  H    0.001189  -0.000186   0.000015   0.000110  -0.000017  -0.000098
     6  H   -0.000619   0.000391  -0.000055  -0.000087   0.000306  -0.000079
     7  N    0.098645   0.001611  -0.001554  -0.004449   0.000256   0.000153
     8  H    0.001611  -0.000693   0.000084   0.000153   0.000013  -0.000150
     9  H   -0.001554   0.000084  -0.002206   0.000298   0.000066  -0.000004
    10  H   -0.004449   0.000153   0.000298  -0.003215  -0.000018  -0.000013
    11  O    0.000256   0.000013   0.000066  -0.000018   0.003345  -0.001088
    12  H    0.000153  -0.000150  -0.000004  -0.000013  -0.001088   0.001125
    13  O   -0.016950   0.000119   0.000470  -0.000425   0.000176  -0.000217
    14  Cu   0.015224  -0.001968  -0.000776   0.005880  -0.000821   0.000286
    15  Cl  -0.003302   0.000136   0.000119  -0.000580  -0.000020  -0.000016
    16  C    0.006266  -0.000553   0.000591  -0.000094  -0.000148  -0.000044
    17  C   -0.011620   0.000676  -0.000324  -0.000047   0.000146   0.000012
    18  C    0.002584  -0.000104  -0.000138   0.000099  -0.000015   0.000013
    19  H    0.000058   0.000001  -0.000005   0.000002  -0.000002   0.000001
    20  H   -0.000239   0.000035  -0.000039   0.000048   0.000020   0.000000
    21  H    0.000018   0.000001  -0.000005  -0.000010  -0.000001   0.000000
    22  N   -0.021205   0.000077   0.001447  -0.000627  -0.000044  -0.000066
    23  H   -0.000086   0.000012  -0.000047   0.000020   0.000002   0.000001
    24  H    0.000016   0.000003   0.000040  -0.000187  -0.000014  -0.000002
    25  H    0.002391  -0.000112  -0.000123   0.000046  -0.000011   0.000000
    26  O    0.000045  -0.000002  -0.000002  -0.000004  -0.000001   0.000001
    27  H    0.000127  -0.000010   0.000004  -0.000001  -0.000005  -0.000001
    28  O    0.003261   0.000076  -0.000249  -0.000254  -0.000117   0.000040
              13         14         15         16         17         18
     1  C    0.003836   0.021781  -0.001868   0.009734  -0.007844  -0.000183
     2  C   -0.009231  -0.017171   0.001603  -0.009561   0.007806   0.000242
     3  C    0.001364  -0.000225  -0.000206  -0.000129   0.000122   0.000011
     4  H   -0.000011  -0.000701   0.000061  -0.000074   0.000076   0.000004
     5  H   -0.000006  -0.001080   0.000127  -0.000141   0.000090   0.000007
     6  H    0.000141   0.000698  -0.000043   0.000093  -0.000067  -0.000005
     7  N   -0.016950   0.015224  -0.003302   0.006266  -0.011620   0.002584
     8  H    0.000119  -0.001968   0.000136  -0.000553   0.000676  -0.000104
     9  H    0.000470  -0.000776   0.000119   0.000591  -0.000324  -0.000138
    10  H   -0.000425   0.005880  -0.000580  -0.000094  -0.000047   0.000099
    11  O    0.000176  -0.000821  -0.000020  -0.000148   0.000146  -0.000015
    12  H   -0.000217   0.000286  -0.000016  -0.000044   0.000012   0.000013
    13  O    0.083154  -0.017881  -0.001229  -0.001827   0.003656  -0.000754
    14  Cu  -0.017881   0.781657   0.015332   0.016103  -0.001971  -0.007152
    15  Cl  -0.001229   0.015332  -0.006852  -0.000801  -0.000529   0.000474
    16  C   -0.001827   0.016103  -0.000801  -0.053089   0.051534   0.000073
    17  C    0.003656  -0.001971  -0.000529   0.051534  -0.040646   0.001419
    18  C   -0.000754  -0.007152   0.000474   0.000073   0.001419  -0.005747
    19  H   -0.000043   0.000373  -0.000012  -0.000037  -0.001391   0.000980
    20  H    0.000275  -0.001806   0.000092   0.002577  -0.000712  -0.001187
    21  H   -0.000042   0.000510  -0.000020  -0.000477  -0.000921   0.001085
    22  N    0.004468   0.002729  -0.004293  -0.017612   0.007672   0.003675
    23  H    0.000050  -0.002029   0.000138   0.004974  -0.001183  -0.001636
    24  H   -0.000360   0.006452  -0.000541  -0.002220   0.000112   0.001187
    25  H   -0.000276  -0.000484   0.000247  -0.002012   0.001582  -0.000080
    26  O   -0.000197  -0.000766   0.000023  -0.000850  -0.002870   0.001412
    27  H   -0.000105   0.000061   0.000022  -0.001538   0.001149   0.000181
    28  O   -0.011245  -0.008047  -0.000234   0.003625  -0.016636   0.004789
              19         20         21         22         23         24
     1  C    0.000006  -0.000533   0.000048   0.003373  -0.000221   0.000445
     2  C    0.000034   0.000421  -0.000041  -0.004665   0.000250  -0.000306
     3  C   -0.000010   0.000032  -0.000002   0.000268  -0.000005  -0.000064
     4  H    0.000000   0.000002   0.000001  -0.000071   0.000002   0.000000
     5  H   -0.000001   0.000007  -0.000001  -0.000043   0.000002  -0.000016
     6  H    0.000000  -0.000007   0.000000   0.000075  -0.000001   0.000007
     7  N    0.000058  -0.000239   0.000018  -0.021205  -0.000086   0.000016
     8  H    0.000001   0.000035   0.000001   0.000077   0.000012   0.000003
     9  H   -0.000005  -0.000039  -0.000005   0.001447  -0.000047   0.000040
    10  H    0.000002   0.000048  -0.000010  -0.000627   0.000020  -0.000187
    11  O   -0.000002   0.000020  -0.000001  -0.000044   0.000002  -0.000014
    12  H    0.000001   0.000000   0.000000  -0.000066   0.000001  -0.000002
    13  O   -0.000043   0.000275  -0.000042   0.004468   0.000050  -0.000360
    14  Cu   0.000373  -0.001806   0.000510   0.002729  -0.002029   0.006452
    15  Cl  -0.000012   0.000092  -0.000020  -0.004293   0.000138  -0.000541
    16  C   -0.000037   0.002577  -0.000477  -0.017612   0.004974  -0.002220
    17  C   -0.001391  -0.000712  -0.000921   0.007672  -0.001183   0.000112
    18  C    0.000980  -0.001187   0.001085   0.003675  -0.001636   0.001187
    19  H   -0.000106  -0.000012   0.000089  -0.000160  -0.000071  -0.000050
    20  H   -0.000012  -0.000305   0.000051   0.001711  -0.000194   0.000165
    21  H    0.000089   0.000051   0.000031  -0.000002  -0.000011  -0.000058
    22  N   -0.000160   0.001711  -0.000002   0.123312   0.000155  -0.004873
    23  H   -0.000071  -0.000194  -0.000011   0.000155   0.001444   0.000323
    24  H   -0.000050   0.000165  -0.000058  -0.004873   0.000323  -0.003370
    25  H    0.000174   0.000000  -0.000036  -0.002467   0.000040   0.000386
    26  O    0.000070  -0.000080  -0.000016   0.000004  -0.000277   0.000064
    27  H    0.000006   0.000038  -0.000005  -0.000247   0.000087  -0.000015
    28  O    0.000189  -0.000325  -0.000112  -0.016208  -0.000477  -0.000078
              25         26         27         28
     1  C    0.000858  -0.000014   0.000195  -0.000912
     2  C   -0.000741   0.000020  -0.000168   0.002155
     3  C   -0.000037  -0.000003  -0.000004  -0.000251
     4  H   -0.000014   0.000000  -0.000001   0.000029
     5  H   -0.000029   0.000000  -0.000002   0.000008
     6  H    0.000018   0.000000   0.000001  -0.000021
     7  N    0.002391   0.000045   0.000127   0.003261
     8  H   -0.000112  -0.000002  -0.000010   0.000076
     9  H   -0.000123  -0.000002   0.000004  -0.000249
    10  H    0.000046  -0.000004  -0.000001  -0.000254
    11  O   -0.000011  -0.000001  -0.000005  -0.000117
    12  H    0.000000   0.000001  -0.000001   0.000040
    13  O   -0.000276  -0.000197  -0.000105  -0.011245
    14  Cu  -0.000484  -0.000766   0.000061  -0.008047
    15  Cl   0.000247   0.000023   0.000022  -0.000234
    16  C   -0.002012  -0.000850  -0.001538   0.003625
    17  C    0.001582  -0.002870   0.001149  -0.016636
    18  C   -0.000080   0.001412   0.000181   0.004789
    19  H    0.000174   0.000070   0.000006   0.000189
    20  H    0.000000  -0.000080   0.000038  -0.000325
    21  H   -0.000036  -0.000016  -0.000005  -0.000112
    22  N   -0.002467   0.000004  -0.000247  -0.016208
    23  H    0.000040  -0.000277   0.000087  -0.000477
    24  H    0.000386   0.000064  -0.000015  -0.000078
    25  H   -0.002621   0.000054  -0.000021   0.000668
    26  O    0.000054   0.002659   0.000255   0.001016
    27  H   -0.000021   0.000255  -0.000304   0.000297
    28  O    0.000668   0.001016   0.000297   0.070284
 Mulliken charges and spin densities:
               1          2
     1  C    0.704109   0.003256
     2  C   -0.129918  -0.006204
     3  C   -0.498852   0.001551
     4  H    0.198726   0.000151
     5  H    0.197204   0.000060
     6  H    0.139335   0.000637
     7  N   -0.542011   0.067645
     8  H    0.239328  -0.000044
     9  H    0.398559  -0.002511
    10  H    0.415172  -0.002849
    11  O   -0.390529  -0.000529
    12  H    0.444301   0.000912
    13  O   -0.445973   0.036910
    14  Cu   0.293998   0.804207
    15  Cl  -0.717752  -0.002171
    16  C    0.825778   0.004363
    17  C   -0.314528  -0.010710
    18  C   -0.506304   0.001236
    19  H    0.184089   0.000084
    20  H    0.189319   0.000033
    21  H    0.179201   0.000076
    22  N   -0.486413   0.076382
    23  H    0.226253   0.001262
    24  H    0.429406  -0.002957
    25  H    0.377622  -0.002601
    26  O   -0.429283   0.000544
    27  H    0.450851  -0.000003
    28  O   -0.431687   0.031270
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.704109   0.003256
     2  C    0.109410  -0.006247
     3  C    0.036413   0.002399
     7  N    0.271719   0.062284
    11  O    0.053773   0.000383
    13  O   -0.445973   0.036910
    14  Cu   0.293998   0.804207
    15  Cl  -0.717752  -0.002171
    16  C    0.825778   0.004363
    17  C   -0.088276  -0.009448
    18  C    0.046305   0.001428
    22  N    0.320615   0.070825
    26  O    0.021568   0.000541
    28  O   -0.431687   0.031270
 APT charges:
               1
     1  C    1.597905
     2  C    0.274059
     3  C    0.017030
     4  H    0.028415
     5  H    0.017654
     6  H    0.001747
     7  N   -0.721662
     8  H    0.033088
     9  H    0.242804
    10  H    0.262415
    11  O   -0.975751
    12  H    0.459786
    13  O   -1.191123
    14  Cu   1.905057
    15  Cl  -1.004630
    16  C    1.587214
    17  C    0.269351
    18  C    0.046132
    19  H    0.015922
    20  H    0.012629
    21  H    0.035426
    22  N   -0.709934
    23  H    0.014090
    24  H    0.265665
    25  H    0.241094
    26  O   -0.968544
    27  H    0.438827
    28  O   -1.194665
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.597905
     2  C    0.307147
     3  C    0.064846
     7  N   -0.216443
    11  O   -0.515965
    13  O   -1.191123
    14  Cu   1.905057
    15  Cl  -1.004630
    16  C    1.587214
    17  C    0.283441
    18  C    0.110108
    22  N   -0.203175
    26  O   -0.529718
    28  O   -1.194665
 Electronic spatial extent (au):  <R**2>=           4010.3992
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.9529    Y=            -11.4051    Z=            -10.2279  Tot=             15.3491
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -29.9081   YY=           -109.5377   ZZ=            -79.3024
   XY=              9.5186   XZ=              7.9942   YZ=             -4.9009
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             43.0080   YY=            -36.6217   ZZ=             -6.3863
   XY=              9.5186   XZ=              7.9942   YZ=             -4.9009
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -82.9267  YYY=            -87.7357  ZZZ=            -26.2965  XYY=             -3.0069
  XXY=            -57.9709  XXZ=             -9.4822  XZZ=             36.4148  YZZ=            -11.0438
  YYZ=            -16.7008  XYZ=             -6.0707
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2486.9040 YYYY=          -1142.4680 ZZZZ=           -631.0914 XXXY=            173.2429
 XXXZ=             37.4329 YYYX=             57.8916 YYYZ=            -51.0615 ZZZX=            102.5211
 ZZZY=            -25.8004 XXYY=           -605.0667 XXZZ=           -524.0217 YYZZ=           -284.5370
 XXYZ=            -43.2698 YYXZ=              0.5344 ZZXY=            -23.5058
 N-N= 1.568033418432D+03 E-N=-9.643018262680D+03  KE= 2.739154212711D+03
  Exact polarizability: 177.254   1.458 141.885   0.954   0.218 146.931
 Approx polarizability: 148.667   2.449 127.721   0.065   0.200 131.300
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00246      -2.76456      -0.98647      -0.92216
     2  C(13)             -0.00194      -2.18156      -0.77843      -0.72769
     3  C(13)              0.00093       1.04489       0.37284       0.34854
     4  H(1)               0.00016       0.71493       0.25510       0.23847
     5  H(1)              -0.00003      -0.14085      -0.05026      -0.04698
     6  H(1)               0.00040       1.76997       0.63157       0.59040
     7  N(14)              0.06627      21.41303       7.64070       7.14262
     8  H(1)              -0.00005      -0.23948      -0.08545      -0.07988
     9  H(1)              -0.00120      -5.37563      -1.91816      -1.79312
    10  H(1)              -0.00141      -6.29301      -2.24550      -2.09912
    11  O(17)              0.00466      -2.82463      -1.00790      -0.94220
    12  H(1)               0.00044       1.96151       0.69991       0.65429
    13  O(17)              0.05849     -35.45883     -12.65259     -11.82779
    14  Cu(63)            -0.00100      -1.19083      -0.42492      -0.39722
    15  Cl(35)            -0.00258      -1.13153      -0.40376      -0.37744
    16  C(13)             -0.00233      -2.61993      -0.93486      -0.87391
    17  C(13)             -0.00202      -2.27621      -0.81221      -0.75926
    18  C(13)             -0.00009      -0.10191      -0.03636      -0.03399
    19  H(1)               0.00005       0.22196       0.07920       0.07404
    20  H(1)              -0.00002      -0.11172      -0.03986      -0.03727
    21  H(1)               0.00008       0.36198       0.12916       0.12074
    22  N(14)              0.06910      22.32502       7.96612       7.44682
    23  H(1)               0.00076       3.38329       1.20724       1.12854
    24  H(1)              -0.00151      -6.75502      -2.41036      -2.25323
    25  H(1)              -0.00126      -5.61671      -2.00418      -1.87353
    26  O(17)             -0.00003       0.02077       0.00741       0.00693
    27  H(1)               0.00000      -0.01842      -0.00657      -0.00614
    28  O(17)              0.05076     -30.77281     -10.98050     -10.26471
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009679     -0.011099      0.001420
     2   Atom        0.007747     -0.005480     -0.002267
     3   Atom        0.005580     -0.003220     -0.002360
     4   Atom        0.002365     -0.001864     -0.000501
     5   Atom        0.003648     -0.001740     -0.001908
     6   Atom        0.002255     -0.001017     -0.001237
     7   Atom        0.067426     -0.075026      0.007599
     8   Atom        0.001829      0.000875     -0.002705
     9   Atom       -0.003198     -0.009721      0.012918
    10   Atom        0.003127     -0.000260     -0.002868
    11   Atom        0.008223     -0.006318     -0.001905
    12   Atom        0.001968     -0.000929     -0.001039
    13   Atom        0.009482     -0.037286      0.027803
    14   Atom        2.033359     -3.942616      1.909257
    15   Atom       -0.004907      0.012944     -0.008037
    16   Atom        0.011972     -0.012834      0.000862
    17   Atom        0.010127     -0.007194     -0.002932
    18   Atom        0.002022     -0.000415     -0.001607
    19   Atom        0.001008     -0.000804     -0.000204
    20   Atom        0.000200      0.001801     -0.002001
    21   Atom        0.001669     -0.000331     -0.001338
    22   Atom        0.068126     -0.071272      0.003145
    23   Atom        0.005473     -0.003004     -0.002468
    24   Atom       -0.000256      0.005751     -0.005494
    25   Atom       -0.002987     -0.012019      0.015007
    26   Atom        0.014367     -0.010154     -0.004213
    27   Atom        0.001909     -0.002065      0.000157
    28   Atom        0.037610     -0.050003      0.012393
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.009560      0.000565     -0.003939
     2   Atom        0.006309      0.000340     -0.000549
     3   Atom       -0.000003      0.000492      0.000211
     4   Atom        0.000235      0.002067      0.000035
     5   Atom       -0.001125      0.000601     -0.000012
     6   Atom        0.000823      0.000341     -0.000024
     7   Atom        0.009519      0.108902      0.007559
     8   Atom        0.004962      0.002011      0.001420
     9   Atom        0.001364      0.007168      0.009457
    10   Atom       -0.008695      0.013651     -0.007076
    11   Atom        0.005354     -0.002513     -0.002239
    12   Atom        0.001637     -0.000928     -0.000462
    13   Atom        0.062218     -0.114969     -0.072524
    14   Atom        0.832494     -0.260658     -1.138367
    15   Atom       -0.005316     -0.000903      0.003106
    16   Atom       -0.004413      0.000517     -0.004094
    17   Atom       -0.003648     -0.000444     -0.000708
    18   Atom       -0.003322     -0.002053      0.000981
    19   Atom       -0.001701     -0.002200      0.001286
    20   Atom       -0.003975     -0.001962      0.002237
    21   Atom       -0.001918     -0.000718      0.000417
    22   Atom        0.032410     -0.109197     -0.023483
    23   Atom        0.000668     -0.001364     -0.000526
    24   Atom        0.010693     -0.011242     -0.008498
    25   Atom        0.001357     -0.008702      0.004711
    26   Atom       -0.003486      0.000580     -0.001562
    27   Atom       -0.001188      0.002764     -0.000923
    28   Atom       -0.050179      0.111042     -0.044894
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0157    -2.108    -0.752    -0.703 -0.3480  0.9111  0.2210
     1 C(13)  Bbb     0.0022     0.299     0.107     0.100  0.1536 -0.1772  0.9721
              Bcc     0.0135     1.809     0.645     0.603  0.9248  0.3723 -0.0782
 
              Baa    -0.0081    -1.084    -0.387    -0.361 -0.3702  0.9226  0.1090
     2 C(13)  Bbb    -0.0022    -0.295    -0.105    -0.098  0.0322 -0.1045  0.9940
              Bcc     0.0103     1.379     0.492     0.460  0.9284  0.3715  0.0089
 
              Baa    -0.0033    -0.439    -0.157    -0.146  0.0132  0.9726 -0.2322
     3 C(13)  Bbb    -0.0023    -0.314    -0.112    -0.105 -0.0602  0.2326  0.9707
              Bcc     0.0056     0.753     0.269     0.251  0.9981  0.0011  0.0616
 
              Baa    -0.0019    -1.010    -0.360    -0.337 -0.1488  0.9692  0.1964
     4 H(1)   Bbb    -0.0016    -0.834    -0.298    -0.278 -0.4403 -0.2428  0.8644
              Bcc     0.0035     1.844     0.658     0.615  0.8854  0.0422  0.4629
 
              Baa    -0.0021    -1.106    -0.395    -0.369 -0.2073 -0.6765  0.7067
     5 H(1)   Bbb    -0.0019    -0.993    -0.354    -0.331  0.0687  0.7105  0.7003
              Bcc     0.0039     2.099     0.749     0.700  0.9759 -0.1937  0.1008
 
              Baa    -0.0013    -0.717    -0.256    -0.239 -0.2071  0.5790  0.7886
     6 H(1)   Bbb    -0.0011    -0.605    -0.216    -0.202 -0.1288  0.7829 -0.6086
              Bcc     0.0025     1.323     0.472     0.441  0.9698  0.2277  0.0876
 
              Baa    -0.0758    -2.924    -1.043    -0.975  0.2754  0.8563 -0.4370
     7 N(14)  Bbb    -0.0753    -2.903    -1.036    -0.968 -0.5419  0.5138  0.6652
              Bcc     0.1511     5.828     2.079     1.944  0.7941  0.0537  0.6054
 
              Baa    -0.0038    -2.032    -0.725    -0.678  0.6656 -0.5533 -0.5008
     8 H(1)   Bbb    -0.0031    -1.679    -0.599    -0.560  0.1880 -0.5250  0.8301
              Bcc     0.0070     3.711     1.324     1.238  0.7222  0.6467  0.2454
 
              Baa    -0.0133    -7.103    -2.535    -2.369  0.1375  0.9192 -0.3690
     9 H(1)   Bbb    -0.0054    -2.885    -1.030    -0.962  0.9398 -0.2387 -0.2444
              Bcc     0.0187     9.989     3.564     3.332  0.3127  0.3132  0.8967
 
              Baa    -0.0138    -7.388    -2.636    -2.464 -0.6245  0.0071  0.7810
    10 H(1)   Bbb    -0.0064    -3.410    -1.217    -1.137  0.3787  0.8773  0.2948
              Bcc     0.0202    10.798     3.853     3.602  0.6831 -0.4799  0.5506
 
              Baa    -0.0084     0.606     0.216     0.202 -0.2691  0.9377  0.2198
    11 O(17)  Bbb    -0.0024     0.171     0.061     0.057  0.2940 -0.1373  0.9459
              Bcc     0.0107    -0.777    -0.277    -0.259  0.9171  0.3192 -0.2387
 
              Baa    -0.0017    -0.891    -0.318    -0.297 -0.3859  0.9166  0.1040
    12 H(1)   Bbb    -0.0013    -0.695    -0.248    -0.232  0.2707  0.0047  0.9627
              Bcc     0.0030     1.586     0.566     0.529  0.8819  0.3997 -0.2500
 
              Baa    -0.0973     7.039     2.512     2.348  0.6757  0.1671  0.7180
    13 O(17)  Bbb    -0.0793     5.740     2.048     1.915 -0.4054  0.8977  0.1726
              Bcc     0.1766   -12.780    -4.560    -4.263 -0.6157 -0.4077  0.6743
 
              Baa    -4.2510  -601.869  -214.762  -200.762 -0.1221  0.9769  0.1754
    14 Cu(63) Bbb     1.7188   243.354    86.835    81.174  0.6992 -0.0407  0.7138
              Bcc     2.5322   358.515   127.927   119.588  0.7044  0.2098 -0.6781
 
              Baa    -0.0085    -0.445    -0.159    -0.148  0.0579 -0.1291  0.9899
    15 Cl(35) Bbb    -0.0064    -0.333    -0.119    -0.111  0.9630  0.2685 -0.0213
              Bcc     0.0149     0.778     0.278     0.259 -0.2630  0.9546  0.1398
 
              Baa    -0.0146    -1.960    -0.699    -0.654  0.1540  0.9564  0.2480
    16 C(13)  Bbb     0.0017     0.234     0.084     0.078 -0.1463 -0.2262  0.9630
              Bcc     0.0129     1.726     0.616     0.576  0.9772 -0.1846  0.1051
 
              Baa    -0.0081    -1.080    -0.386    -0.360  0.1981  0.9685  0.1512
    17 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126 -0.0091 -0.1524  0.9883
              Bcc     0.0109     1.459     0.520     0.487  0.9801 -0.1971 -0.0214
 
              Baa    -0.0029    -0.395    -0.141    -0.132  0.6152  0.6170  0.4907
    18 C(13)  Bbb    -0.0021    -0.288    -0.103    -0.096 -0.0638 -0.5814  0.8111
              Bcc     0.0051     0.684     0.244     0.228  0.7858 -0.5303 -0.3183
 
              Baa    -0.0019    -1.004    -0.358    -0.335  0.6380  0.0950  0.7642
    19 H(1)   Bbb    -0.0018    -0.968    -0.345    -0.323  0.2753  0.8986 -0.3416
              Bcc     0.0037     1.971     0.703     0.658  0.7192 -0.4283 -0.5471
 
              Baa    -0.0032    -1.690    -0.603    -0.564  0.6638  0.2075  0.7186
    20 H(1)   Bbb    -0.0030    -1.587    -0.566    -0.529  0.4493  0.6574 -0.6049
              Bcc     0.0061     3.277     1.169     1.093 -0.5979  0.7244  0.3431
 
              Baa    -0.0015    -0.806    -0.288    -0.269  0.4654  0.4978  0.7318
    21 H(1)   Bbb    -0.0015    -0.789    -0.282    -0.263  0.2785  0.7024 -0.6550
              Bcc     0.0030     1.596     0.569     0.532  0.8401 -0.5086 -0.1883
 
              Baa    -0.0788    -3.041    -1.085    -1.014 -0.5194  0.6990 -0.4916
    22 N(14)  Bbb    -0.0778    -2.999    -1.070    -1.000  0.3263  0.6939  0.6419
              Bcc     0.1566     6.039     2.155     2.015  0.7898  0.1730 -0.5885
 
              Baa    -0.0033    -1.777    -0.634    -0.593  0.0208  0.8381  0.5451
    23 H(1)   Bbb    -0.0024    -1.299    -0.463    -0.433  0.1872 -0.5388  0.8214
              Bcc     0.0058     3.075     1.097     1.026  0.9821  0.0849 -0.1681
 
              Baa    -0.0144    -7.693    -2.745    -2.566  0.6215  0.0006  0.7834
    24 H(1)   Bbb    -0.0065    -3.482    -1.243    -1.162 -0.5240  0.7437  0.4151
              Bcc     0.0209    11.175     3.988     3.728  0.5824  0.6685 -0.4625
 
              Baa    -0.0137    -7.333    -2.617    -2.446 -0.3141  0.9171 -0.2453
    25 H(1)   Bbb    -0.0053    -2.810    -1.003    -0.937  0.8792  0.3785  0.2894
              Bcc     0.0190    10.144     3.620     3.384 -0.3583  0.1248  0.9252
 
              Baa    -0.0110     0.793     0.283     0.265  0.1284  0.9685  0.2131
    26 O(17)  Bbb    -0.0039     0.284     0.101     0.095 -0.0701 -0.2055  0.9761
              Bcc     0.0149    -1.077    -0.384    -0.359  0.9892 -0.1403  0.0415
 
              Baa    -0.0024    -1.294    -0.462    -0.432  0.1404  0.9703  0.1968
    27 H(1)   Bbb    -0.0019    -0.994    -0.355    -0.332 -0.6044 -0.0735  0.7933
              Bcc     0.0043     2.288     0.816     0.763  0.7842 -0.2303  0.5761
 
              Baa    -0.0868     6.277     2.240     2.094 -0.6651  0.0041  0.7467
    28 O(17)  Bbb    -0.0717     5.191     1.852     1.732  0.2321  0.9516  0.2015
              Bcc     0.1585   -11.469    -4.092    -3.826  0.7098 -0.3073  0.6339
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 15:15:23 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-3.74907841D-01-4.48710521D+00-4.02396580D+00
 Polarizability= 1.77254350D+02 1.45788766D+00 1.41884739D+02
                 9.54351216D-01 2.17784748D-01 1.46931235D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0031   -0.0029   -0.0026   15.5201   16.3861   20.9855
 Low frequencies ---   41.4769   48.0239   53.4979
 Diagonal vibrational polarizability:
      267.8628569     261.9581290     148.4212925
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     40.7191                46.8268                53.2343
 Red. masses --      5.9820                 3.9633                 6.1794
 Frc consts  --      0.0058                 0.0051                 0.0103
 IR Inten    --      7.5661                 0.6885                13.2522
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.02  -0.01    -0.05   0.07   0.04     0.04  -0.04   0.01
     2   6    -0.08   0.11   0.00    -0.01  -0.04   0.03    -0.02   0.08   0.03
     3   6    -0.03   0.27   0.06    -0.02  -0.11  -0.05     0.02   0.25   0.16
     4   1    -0.04   0.33   0.07     0.00  -0.20  -0.06    -0.04   0.36   0.17
     5   1     0.08   0.25   0.12    -0.06  -0.07  -0.15     0.15   0.23   0.26
     6   1    -0.08   0.32   0.04    -0.01  -0.09  -0.02    -0.02   0.30   0.15
     7   7    -0.02   0.02   0.00    -0.01  -0.06   0.01     0.01   0.01   0.02
     8   1    -0.19   0.12  -0.04     0.03  -0.06   0.11    -0.16   0.10  -0.05
     9   1    -0.06   0.01  -0.01    -0.02  -0.08   0.02     0.00  -0.01   0.03
    10   1     0.07   0.05   0.03    -0.01  -0.06  -0.02     0.07   0.03   0.01
    11   8    -0.09   0.10  -0.01    -0.08   0.18   0.06     0.08  -0.12   0.01
    12   1    -0.14   0.23   0.00    -0.09   0.19   0.06     0.07  -0.11   0.03
    13   8     0.00  -0.13  -0.02    -0.04   0.06   0.03     0.05  -0.05   0.00
    14  29     0.01  -0.13  -0.02    -0.01  -0.04   0.01     0.02   0.00   0.01
    15  17    -0.02  -0.11   0.03     0.04  -0.01  -0.03    -0.18   0.03  -0.19
    16   6     0.04   0.10  -0.01    -0.01  -0.05   0.00    -0.01  -0.07   0.04
    17   6     0.03   0.05  -0.01     0.02   0.11   0.02     0.04   0.02   0.05
    18   6     0.12   0.03   0.05     0.22   0.21  -0.11     0.13   0.08  -0.03
    19   1     0.11  -0.01   0.05     0.25   0.36  -0.09     0.17   0.17  -0.01
    20   1     0.16  -0.02   0.09     0.30   0.09  -0.22     0.16   0.03  -0.12
    21   1     0.15   0.11   0.08     0.26   0.27  -0.12     0.14   0.09  -0.02
    22   7    -0.01  -0.06  -0.04    -0.02   0.02   0.02     0.04   0.01   0.04
    23   1    -0.01   0.10  -0.05    -0.05   0.22   0.13     0.02   0.07   0.14
    24   1    -0.09  -0.06  -0.08    -0.08   0.03   0.01     0.04   0.01   0.03
    25   1     0.01  -0.12  -0.03     0.00   0.00   0.03     0.05   0.00   0.04
    26   8     0.07   0.30   0.02    -0.02  -0.10  -0.01    -0.05  -0.22   0.04
    27   1     0.08   0.32   0.03    -0.03  -0.18  -0.02    -0.08  -0.25   0.03
    28   8     0.02  -0.03  -0.03    -0.02  -0.12  -0.01    -0.01   0.01   0.02
                      4                      5                      6
                      A                      A                      A
 Frequencies --     60.7020                90.7307                97.9503
 Red. masses --      7.7959                 5.5936                 3.2438
 Frc consts  --      0.0169                 0.0271                 0.0183
 IR Inten    --     17.3657                 6.4050                 6.0566
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.09  -0.01     0.05   0.04   0.02    -0.02  -0.01   0.00
     2   6    -0.08   0.00   0.01    -0.01   0.02   0.03     0.02   0.07  -0.01
     3   6    -0.09   0.04   0.13    -0.06  -0.08   0.06    -0.04  -0.12  -0.06
     4   1    -0.14   0.14   0.14    -0.09  -0.09   0.06     0.03  -0.05  -0.06
     5   1    -0.06   0.00   0.23    -0.13  -0.09   0.06    -0.24  -0.17   0.02
     6   1    -0.08   0.01   0.11     0.00  -0.15   0.08     0.02  -0.29  -0.17
     7   7    -0.10   0.04   0.01    -0.07   0.10  -0.01    -0.04   0.26   0.11
     8   1    -0.11   0.03  -0.07     0.06   0.03   0.03     0.21   0.10  -0.07
     9   1    -0.11   0.08  -0.01    -0.13   0.16  -0.06    -0.12   0.50  -0.03
    10   1    -0.13   0.04   0.04    -0.12   0.10   0.07    -0.07   0.32   0.40
    11   8     0.09  -0.29  -0.01     0.07   0.06   0.06    -0.06  -0.01  -0.05
    12   1     0.11  -0.39   0.01     0.04   0.08   0.10    -0.08   0.08  -0.09
    13   8    -0.05   0.03  -0.01     0.07   0.02  -0.03    -0.01  -0.09   0.03
    14  29    -0.06   0.01  -0.03     0.01   0.06  -0.11     0.02  -0.02   0.06
    15  17     0.30   0.06  -0.06    -0.10  -0.03   0.15    -0.01   0.03  -0.08
    16   6    -0.08   0.02   0.03    -0.04  -0.02   0.00     0.02   0.00  -0.02
    17   6    -0.02   0.04   0.04     0.05  -0.07   0.00     0.00  -0.02  -0.02
    18   6     0.16   0.07   0.05     0.22  -0.07   0.08     0.04  -0.02  -0.01
    19   1     0.21   0.10   0.07     0.29  -0.10   0.09     0.02  -0.03  -0.01
    20   1     0.23  -0.02   0.00     0.28  -0.15   0.04     0.07  -0.05   0.02
    21   1     0.19   0.17   0.10     0.23   0.03   0.17     0.07   0.02  -0.01
    22   7    -0.04  -0.07  -0.03     0.05  -0.16  -0.12    -0.02  -0.07  -0.02
    23   1    -0.08   0.13   0.10     0.01  -0.01   0.05    -0.02   0.00  -0.04
    24   1    -0.09  -0.07  -0.12     0.09  -0.17  -0.32    -0.04  -0.07  -0.06
    25   1    -0.02  -0.17   0.00     0.05  -0.33  -0.06    -0.04  -0.11   0.00
    26   8    -0.10   0.08   0.09    -0.10  -0.07   0.07     0.03   0.00  -0.03
    27   1    -0.14   0.08   0.08    -0.16   0.00   0.07     0.04   0.02  -0.02
    28   8    -0.11  -0.04  -0.01    -0.06   0.08  -0.06     0.03   0.03   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --    113.8158               132.6070               174.6658
 Red. masses --      4.2355                10.8018                 8.6747
 Frc consts  --      0.0323                 0.1119                 0.1559
 IR Inten    --      8.6201                 7.1228                 6.6019
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.01     0.00   0.11   0.00    -0.07   0.11  -0.01
     2   6    -0.01   0.02   0.02     0.02   0.05  -0.01    -0.08   0.05  -0.01
     3   6    -0.07  -0.09   0.07     0.00   0.00  -0.02    -0.12  -0.01   0.00
     4   1    -0.10  -0.07   0.08     0.01  -0.01  -0.03    -0.12   0.00   0.00
     5   1    -0.15  -0.11   0.10    -0.04   0.00  -0.03    -0.18  -0.02   0.01
     6   1     0.00  -0.17   0.08     0.02  -0.03  -0.02    -0.08  -0.07  -0.01
     7   7    -0.07   0.10   0.00    -0.01   0.08  -0.01    -0.10   0.07  -0.01
     8   1     0.07   0.03   0.01     0.06   0.05   0.01    -0.04   0.05   0.00
     9   1    -0.14   0.21  -0.07    -0.05   0.14  -0.05    -0.22   0.21  -0.11
    10   1    -0.09   0.13   0.15     0.00   0.11   0.07    -0.04   0.14   0.19
    11   8     0.07   0.08   0.07     0.11  -0.14  -0.03     0.06  -0.12  -0.01
    12   1     0.02   0.15   0.12     0.20  -0.38  -0.05     0.12  -0.34   0.00
    13   8     0.11  -0.07  -0.05    -0.11   0.39   0.05    -0.16   0.38   0.00
    14  29     0.02  -0.05  -0.08     0.03   0.04   0.03     0.02  -0.14  -0.06
    15  17     0.01  -0.01  -0.04    -0.14  -0.01  -0.01     0.00  -0.12   0.02
    16   6    -0.03  -0.02   0.05     0.03  -0.14  -0.02     0.10   0.08   0.04
    17   6     0.03   0.04   0.06     0.02  -0.08  -0.01     0.05   0.06   0.03
    18   6    -0.15   0.02   0.03     0.04  -0.07  -0.03    -0.03   0.04   0.04
    19   1    -0.09   0.03   0.04     0.01  -0.05  -0.03    -0.07   0.01   0.03
    20   1    -0.26   0.15  -0.03     0.06  -0.10  -0.02    -0.05   0.07   0.09
    21   1    -0.24  -0.13   0.04     0.06  -0.05  -0.06    -0.02   0.01   0.01
    22   7     0.09   0.18   0.07     0.00  -0.08   0.02     0.04   0.07   0.07
    23   1     0.11  -0.06   0.09     0.00  -0.07  -0.01     0.07   0.03  -0.01
    24   1     0.11   0.20   0.29     0.05  -0.10  -0.08    -0.02   0.09   0.26
    25   1     0.16   0.38  -0.01    -0.07  -0.15   0.05     0.12   0.23   0.00
    26   8    -0.05   0.04   0.11     0.12   0.24   0.02     0.08  -0.13  -0.03
    27   1    -0.11  -0.02   0.09     0.14   0.18   0.01     0.11  -0.13  -0.02
    28   8    -0.07  -0.14  -0.02    -0.02  -0.51  -0.06     0.13   0.27   0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --    187.1794               205.5324               218.1462
 Red. masses --      7.3872                15.0640                 4.4317
 Frc consts  --      0.1525                 0.3749                 0.1243
 IR Inten    --     36.8741                70.2746                12.5183
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.04  -0.08     0.02   0.02   0.08     0.13   0.05  -0.06
     2   6    -0.17  -0.03  -0.05     0.10   0.05   0.06     0.06   0.05  -0.06
     3   6    -0.22  -0.05   0.07     0.11   0.02  -0.02     0.03   0.00  -0.02
     4   1    -0.32  -0.01   0.08     0.20   0.06  -0.02    -0.03  -0.09  -0.02
     5   1    -0.22  -0.07   0.12     0.06   0.00   0.02     0.04   0.03  -0.10
     6   1    -0.17  -0.09   0.12     0.10  -0.02  -0.11     0.06   0.02   0.07
     7   7    -0.18  -0.04  -0.09     0.08   0.09   0.09     0.01   0.06  -0.10
     8   1    -0.20  -0.03  -0.06     0.16   0.05   0.05     0.08   0.04  -0.04
     9   1    -0.15  -0.09  -0.06     0.09   0.13   0.08    -0.03   0.09  -0.12
    10   1    -0.19  -0.06  -0.15     0.06   0.09   0.13     0.02   0.08  -0.04
    11   8    -0.05   0.05   0.00    -0.05  -0.03  -0.01     0.19   0.07   0.00
    12   1    -0.10   0.10   0.06     0.00  -0.02  -0.10     0.15   0.08   0.07
    13   8    -0.01  -0.12  -0.15    -0.03   0.04   0.15     0.15   0.02  -0.09
    14  29    -0.03   0.15   0.01     0.01   0.17   0.04    -0.03  -0.02   0.02
    15  17     0.02  -0.09  -0.05     0.06  -0.52  -0.12     0.01  -0.06  -0.01
    16   6     0.16  -0.04   0.06    -0.10   0.04  -0.03    -0.06   0.01   0.05
    17   6     0.08  -0.02   0.06    -0.02   0.04  -0.03    -0.15   0.05   0.04
    18   6     0.05  -0.03   0.06    -0.07   0.05  -0.06    -0.05   0.06   0.07
    19   1    -0.07  -0.06   0.03     0.15   0.10  -0.01    -0.34   0.02   0.01
    20   1     0.10  -0.06   0.18    -0.19   0.17  -0.27     0.12  -0.11   0.33
    21   1     0.12   0.03  -0.02    -0.23  -0.12   0.07     0.16   0.28  -0.11
    22   7     0.06   0.01   0.11     0.04   0.08  -0.09    -0.20  -0.07   0.04
    23   1     0.08  -0.02   0.01     0.02   0.00   0.03    -0.22   0.13   0.00
    24   1     0.12   0.00   0.07     0.06   0.07  -0.11    -0.25  -0.08  -0.11
    25   1     0.02   0.00   0.12     0.04   0.05  -0.08    -0.24  -0.21   0.09
    26   8     0.23  -0.03  -0.03    -0.16   0.03   0.04     0.01  -0.03  -0.07
    27   1     0.31  -0.07  -0.02    -0.24   0.06   0.03     0.11  -0.09  -0.06
    28   8     0.18  -0.07   0.10    -0.11   0.06  -0.07    -0.02  -0.02   0.14
                     13                     14                     15
                      A                      A                      A
 Frequencies --    243.7581               246.3064               266.9718
 Red. masses --      1.5481                 1.5375                 1.7668
 Frc consts  --      0.0542                 0.0550                 0.0742
 IR Inten    --      4.9016                 6.1305                 0.2694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.02     0.02  -0.01  -0.04     0.00   0.00   0.01
     2   6     0.02  -0.02   0.01     0.04  -0.05  -0.04     0.00   0.00   0.00
     3   6     0.02   0.00   0.03     0.01  -0.03   0.13     0.01   0.00   0.00
     4   1     0.07   0.14   0.03     0.07   0.49   0.15     0.02   0.02   0.00
     5   1    -0.02  -0.06   0.16    -0.15  -0.24   0.62     0.00   0.00   0.01
     6   1     0.02  -0.07  -0.09     0.06  -0.32  -0.23     0.00   0.00  -0.02
     7   7     0.02  -0.01   0.02     0.02  -0.02  -0.03     0.00   0.00   0.01
     8   1     0.02  -0.01   0.00     0.03  -0.03  -0.08     0.00   0.00   0.00
     9   1     0.02   0.00   0.02     0.02   0.00  -0.04     0.00   0.00   0.01
    10   1     0.01  -0.01   0.02     0.01  -0.02  -0.01     0.00   0.00   0.01
    11   8    -0.05   0.00  -0.01    -0.03   0.06  -0.06    -0.01   0.00   0.00
    12   1    -0.03  -0.01  -0.05     0.01   0.01  -0.10    -0.01   0.00  -0.01
    13   8    -0.03   0.00   0.04    -0.01   0.05  -0.01     0.00   0.00   0.01
    14  29     0.01   0.01  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    16   6     0.00   0.03  -0.03    -0.01  -0.01   0.01     0.00   0.04  -0.02
    17   6     0.02   0.06  -0.01    -0.02  -0.01   0.01    -0.01   0.09   0.00
    18   6     0.00  -0.01   0.12    -0.01   0.01  -0.03     0.00   0.01   0.17
    19   1    -0.47  -0.19   0.01     0.09   0.06  -0.01     0.49  -0.11   0.25
    20   1     0.18  -0.16   0.60    -0.04   0.03  -0.14    -0.19   0.20  -0.13
    21   1     0.28   0.27  -0.14    -0.06  -0.05   0.02    -0.29  -0.15   0.58
    22   7     0.02   0.05  -0.02    -0.02  -0.02   0.01    -0.02   0.02  -0.05
    23   1     0.03   0.04  -0.05    -0.03   0.00   0.02    -0.02   0.09  -0.01
    24   1     0.00   0.05   0.00    -0.02  -0.02  -0.02    -0.05   0.02  -0.11
    25   1     0.03   0.06  -0.03    -0.03  -0.04   0.01    -0.01  -0.05  -0.03
    26   8    -0.01  -0.04  -0.03     0.00   0.01   0.00     0.03  -0.05  -0.11
    27   1    -0.04  -0.14  -0.05     0.01   0.03   0.01     0.09  -0.19  -0.12
    28   8    -0.01  -0.05  -0.05     0.00   0.01   0.03     0.00  -0.06   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    289.4809               312.2885               317.2427
 Red. masses --      7.7954                 2.2707                 4.0978
 Frc consts  --      0.3849                 0.1305                 0.2430
 IR Inten    --     50.6446                 1.5311                33.6556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.01  -0.08     0.04   0.00  -0.06     0.01   0.04  -0.04
     2   6    -0.14  -0.02  -0.05     0.06  -0.01  -0.05    -0.08   0.03  -0.04
     3   6    -0.19  -0.03   0.05     0.00  -0.05   0.16    -0.08   0.02  -0.12
     4   1    -0.38  -0.24   0.06    -0.37  -0.40   0.19     0.15   0.34  -0.13
     5   1    -0.09   0.04  -0.12     0.20   0.09  -0.12    -0.28  -0.12   0.17
     6   1    -0.13   0.06   0.31     0.08   0.13   0.63    -0.08  -0.20  -0.48
     7   7    -0.08  -0.09  -0.03     0.01   0.03  -0.06    -0.02  -0.04  -0.04
     8   1    -0.19  -0.03  -0.04     0.06  -0.01  -0.07    -0.10   0.02  -0.01
     9   1    -0.12  -0.09  -0.04     0.06   0.03  -0.05     0.05  -0.12   0.02
    10   1    -0.02  -0.07  -0.02    -0.01   0.02  -0.07     0.02  -0.05  -0.15
    11   8    -0.03  -0.01  -0.02    -0.02   0.05  -0.11     0.15   0.02   0.09
    12   1    -0.04  -0.03   0.02     0.00   0.05  -0.15     0.11  -0.05   0.22
    13   8    -0.06   0.02  -0.13     0.00   0.04   0.01     0.05   0.02  -0.11
    14  29     0.26   0.00   0.08    -0.04  -0.02   0.05    -0.04  -0.03   0.12
    15  17     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    16   6    -0.09   0.04  -0.01     0.01   0.01  -0.04     0.01   0.03  -0.09
    17   6    -0.07   0.06  -0.02     0.04   0.00  -0.03     0.08   0.01  -0.07
    18   6    -0.08   0.05   0.00     0.03  -0.03   0.02     0.05  -0.06   0.03
    19   1    -0.15   0.04  -0.01     0.06  -0.09   0.02     0.09  -0.17   0.02
    20   1    -0.08   0.06   0.06     0.02  -0.02   0.03     0.03  -0.03   0.07
    21   1    -0.06   0.06  -0.04     0.02  -0.02   0.07     0.03  -0.03   0.10
    22   7    -0.07  -0.01  -0.09     0.04   0.03   0.00     0.08   0.05  -0.03
    23   1    -0.08   0.08  -0.01     0.06  -0.02  -0.04     0.11  -0.03  -0.09
    24   1    -0.07  -0.03  -0.35     0.04   0.03   0.08     0.08   0.06   0.08
    25   1    -0.18  -0.27   0.02     0.05   0.10  -0.03     0.07   0.15  -0.06
    26   8    -0.14   0.00   0.01    -0.03   0.00   0.01    -0.07  -0.01   0.02
    27   1    -0.18  -0.03   0.00    -0.08   0.00   0.00    -0.20   0.00   0.00
    28   8    -0.09   0.01   0.01     0.00   0.02  -0.08    -0.02   0.03  -0.15
                     19                     20                     21
                      A                      A                      A
 Frequencies --    384.9709               388.9341               463.6512
 Red. masses --      2.7576                 2.6512                 3.3217
 Frc consts  --      0.2408                 0.2363                 0.4207
 IR Inten    --     16.9175                26.2270                16.0315
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05   0.02     0.02   0.13   0.05    -0.02   0.00  -0.02
     2   6     0.00   0.07   0.03    -0.02   0.17   0.07     0.00   0.02  -0.02
     3   6    -0.03  -0.02   0.00    -0.11  -0.04   0.00    -0.02  -0.01   0.01
     4   1    -0.01  -0.02   0.00    -0.06  -0.08   0.00    -0.09  -0.03   0.02
     5   1    -0.13  -0.03   0.00    -0.39  -0.07   0.00    -0.06  -0.02   0.01
     6   1     0.01  -0.09  -0.04     0.01  -0.25  -0.07     0.03  -0.05   0.06
     7   7     0.01  -0.01  -0.04     0.03  -0.04  -0.08     0.05   0.01   0.02
     8   1     0.00   0.04   0.09    -0.04   0.12   0.22     0.00   0.03  -0.04
     9   1     0.02  -0.14   0.03     0.11  -0.35   0.10     0.13  -0.04   0.07
    10   1     0.03  -0.03  -0.17     0.12  -0.09  -0.42     0.07   0.00  -0.05
    11   8     0.00  -0.03  -0.05     0.00  -0.08  -0.10     0.01   0.00   0.02
    12   1    -0.02   0.11  -0.08    -0.07   0.28  -0.17     0.01  -0.04   0.06
    13   8     0.03  -0.02   0.06     0.06  -0.04   0.11    -0.02   0.01  -0.03
    14  29    -0.02   0.00   0.00     0.01  -0.01  -0.01    -0.04  -0.02   0.02
    15  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    16   6     0.12   0.06   0.02    -0.05  -0.02   0.00    -0.08   0.00   0.06
    17   6     0.09   0.11   0.00    -0.04  -0.04   0.00     0.06   0.01   0.07
    18   6    -0.12   0.09  -0.01     0.04  -0.03   0.00    -0.05   0.05  -0.03
    19   1    -0.19   0.08  -0.03     0.07  -0.02   0.01    -0.25   0.16  -0.05
    20   1    -0.27   0.28   0.04     0.10  -0.10  -0.02    -0.08   0.09   0.03
    21   1    -0.19  -0.12  -0.10     0.07   0.05   0.04     0.00  -0.07  -0.25
    22   7    -0.02  -0.11  -0.04     0.00   0.04   0.02     0.22   0.00  -0.21
    23   1     0.04   0.15  -0.12    -0.02  -0.05   0.05     0.15  -0.06   0.24
    24   1    -0.13  -0.13  -0.38     0.04   0.05   0.15     0.26  -0.02  -0.48
    25   1    -0.06  -0.44   0.08     0.03   0.17  -0.03     0.27  -0.28  -0.12
    26   8     0.02  -0.06   0.15    -0.01   0.02  -0.06     0.02   0.02  -0.10
    27   1    -0.18  -0.17   0.10     0.08   0.06  -0.04     0.22  -0.06  -0.07
    28   8     0.07  -0.03  -0.09    -0.03   0.01   0.04    -0.05  -0.01   0.15
                     22                     23                     24
                      A                      A                      A
 Frequencies --    510.1597               535.0957               555.4756
 Red. masses --      2.6976                 2.1368                 2.1247
 Frc consts  --      0.4137                 0.3605                 0.3863
 IR Inten    --      5.7743               130.2045                52.1249
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.02  -0.03    -0.01   0.04  -0.03    -0.05  -0.01   0.02
     2   6     0.03   0.11  -0.06    -0.03  -0.03   0.05     0.04  -0.02  -0.04
     3   6    -0.05  -0.04   0.04     0.00  -0.01   0.02     0.07  -0.01   0.01
     4   1    -0.27  -0.10   0.06     0.00  -0.03   0.02     0.01   0.06   0.02
     5   1    -0.20  -0.06   0.05     0.00   0.00   0.00     0.11  -0.03   0.07
     6   1     0.16  -0.21   0.22    -0.02   0.01   0.01     0.07  -0.01   0.02
     7   7     0.22   0.05   0.08     0.05  -0.07   0.19    -0.02   0.05  -0.12
     8   1     0.05   0.14  -0.14    -0.03  -0.04   0.09     0.07  -0.01  -0.04
     9   1     0.43  -0.17   0.24     0.01   0.05   0.12    -0.01   0.01  -0.09
    10   1     0.29   0.00  -0.23     0.11  -0.02   0.31    -0.08   0.02  -0.16
    11   8    -0.01   0.00   0.12     0.04  -0.05  -0.08     0.01  -0.08   0.08
    12   1     0.01  -0.26   0.24    -0.29   0.83  -0.01    -0.35   0.75   0.26
    13   8    -0.08  -0.02  -0.10     0.03   0.06  -0.12    -0.06   0.01   0.00
    14  29     0.00   0.01  -0.02    -0.02   0.00  -0.01     0.01   0.00   0.01
    15  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.02   0.00  -0.01     0.01   0.00   0.00    -0.03   0.01  -0.01
    17   6    -0.02   0.00   0.00    -0.01   0.00  -0.02     0.05   0.00   0.06
    18   6     0.00   0.01   0.01     0.00  -0.01   0.00    -0.01   0.03   0.01
    19   1     0.03  -0.01   0.01     0.02  -0.02   0.00    -0.07   0.08   0.01
    20   1     0.00   0.00  -0.01     0.02  -0.02   0.00    -0.06   0.08   0.01
    21   1    -0.01   0.02   0.03     0.01   0.02   0.02    -0.02  -0.07  -0.07
    22   7    -0.06  -0.03   0.04    -0.02   0.02  -0.02     0.03  -0.07   0.10
    23   1    -0.05   0.03  -0.04    -0.02   0.00  -0.03     0.04   0.02   0.08
    24   1    -0.10  -0.02   0.14     0.00   0.01  -0.01    -0.01  -0.07   0.07
    25   1     0.01   0.07  -0.01    -0.01   0.03  -0.02     0.02  -0.09   0.11
    26   8     0.01  -0.01   0.02     0.00   0.00   0.02     0.00   0.02  -0.08
    27   1    -0.02   0.00   0.01    -0.04   0.01   0.02     0.12  -0.04  -0.06
    28   8     0.01   0.00  -0.03     0.02  -0.01   0.01    -0.06   0.03  -0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --    562.1488               616.0299               629.7945
 Red. masses --      3.7959                 1.1944                 1.5086
 Frc consts  --      0.7068                 0.2671                 0.3526
 IR Inten    --     52.9043               136.6191                 7.9989
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.02  -0.02     0.00   0.00   0.00    -0.01   0.01   0.00
     2   6    -0.05   0.00   0.05     0.00   0.00   0.00     0.00   0.03  -0.04
     3   6    -0.06   0.01  -0.01     0.00   0.00   0.00    -0.05   0.01  -0.01
     4   1     0.01  -0.05  -0.02    -0.01   0.00   0.00    -0.13  -0.01   0.00
     5   1    -0.08   0.03  -0.07    -0.01   0.00   0.00    -0.11   0.00   0.00
     6   1    -0.08   0.02  -0.03     0.01  -0.01   0.01     0.03  -0.06   0.05
     7   7     0.01  -0.06   0.14     0.01  -0.01  -0.01     0.10  -0.09  -0.05
     8   1    -0.08  -0.01   0.06     0.00   0.00   0.00    -0.04   0.03  -0.02
     9   1     0.01  -0.01   0.12    -0.03   0.02  -0.03    -0.33   0.28  -0.36
    10   1     0.06  -0.04   0.19     0.02   0.01   0.04     0.31   0.11   0.51
    11   8     0.00   0.06  -0.10     0.00   0.00   0.00     0.01   0.00   0.02
    12   1     0.25  -0.47  -0.25     0.00   0.00   0.01    -0.01   0.00   0.07
    13   8     0.07   0.00  -0.03     0.00   0.00   0.00    -0.02  -0.02   0.05
    14  29     0.00   0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.05   0.01  -0.01     0.00  -0.07  -0.01     0.00   0.01  -0.01
    17   6     0.09   0.00   0.12    -0.01   0.01   0.01     0.00  -0.01   0.00
    18   6    -0.03   0.05   0.03    -0.01   0.04   0.03     0.01  -0.03  -0.01
    19   1    -0.14   0.17   0.02    -0.02  -0.01   0.03     0.02  -0.02  -0.01
    20   1    -0.12   0.17   0.02    -0.02   0.05   0.07     0.03  -0.05  -0.02
    21   1    -0.05  -0.13  -0.13    -0.02   0.04   0.05     0.01   0.00   0.00
    22   7     0.06  -0.15   0.20     0.00   0.03   0.00     0.01   0.06   0.05
    23   1     0.07   0.03   0.16    -0.01   0.04   0.08     0.02  -0.03  -0.01
    24   1    -0.04  -0.14   0.18     0.03   0.01  -0.12     0.14   0.02  -0.27
    25   1     0.08  -0.15   0.19    -0.04  -0.09   0.04    -0.21  -0.20   0.18
    26   8     0.00   0.03  -0.15     0.01  -0.06  -0.01     0.00   0.01  -0.01
    27   1     0.23  -0.06  -0.12     0.16   0.94   0.17    -0.03  -0.14  -0.03
    28   8    -0.11   0.05  -0.14     0.00   0.00  -0.03     0.00   0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    649.6235               677.1812               710.8883
 Red. masses --      2.3369                 1.9784                 3.9860
 Frc consts  --      0.5811                 0.5345                 1.1868
 IR Inten    --     78.2715               118.0934                71.9591
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.08  -0.03    -0.07   0.10   0.03     0.03  -0.05   0.00
     2   6    -0.04  -0.05  -0.12     0.03   0.05   0.07    -0.01  -0.01  -0.01
     3   6    -0.13   0.04  -0.05     0.07  -0.02   0.03    -0.03   0.01  -0.01
     4   1    -0.21   0.05  -0.04     0.09  -0.03   0.03    -0.02   0.00  -0.01
     5   1    -0.08   0.03  -0.03     0.02  -0.02   0.03    -0.02   0.01  -0.02
     6   1    -0.11   0.04   0.00     0.09  -0.05   0.02    -0.04   0.01  -0.01
     7   7     0.04  -0.03   0.02     0.01  -0.06  -0.08     0.00   0.03   0.04
     8   1    -0.10  -0.01  -0.23     0.04   0.00   0.21    -0.02   0.01  -0.09
     9   1     0.09   0.14  -0.06    -0.33   0.15  -0.28     0.11  -0.08   0.12
    10   1     0.10   0.03   0.19     0.12   0.06   0.29    -0.04  -0.02  -0.13
    11   8     0.06   0.04   0.00    -0.04  -0.03   0.01     0.00   0.01   0.00
    12   1    -0.05   0.27   0.07     0.03  -0.20  -0.02    -0.01   0.07  -0.01
    13   8    -0.02   0.01   0.16     0.01  -0.03  -0.09     0.00   0.01   0.03
    14  29     0.00   0.01   0.00     0.00   0.01   0.01     0.00   0.00  -0.02
    15  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01    -0.01   0.03  -0.01    -0.04   0.14  -0.09
    17   6     0.01   0.02   0.00     0.05   0.03  -0.03     0.17   0.08  -0.13
    18   6    -0.01   0.04   0.01     0.00   0.02   0.00     0.04  -0.07  -0.06
    19   1    -0.04   0.03   0.01    -0.04  -0.02  -0.01    -0.01  -0.25  -0.10
    20   1    -0.05   0.08   0.02    -0.06   0.10   0.04    -0.09   0.12   0.09
    21   1    -0.02  -0.01  -0.02    -0.03  -0.05  -0.03    -0.03  -0.20  -0.03
    22   7    -0.01  -0.10  -0.07     0.01  -0.11  -0.05     0.04  -0.03   0.16
    23   1    -0.02   0.05   0.00     0.02   0.07  -0.03     0.14   0.11  -0.20
    24   1    -0.21  -0.04   0.46    -0.20  -0.05   0.44    -0.02  -0.04  -0.06
    25   1     0.34   0.34  -0.29     0.26   0.31  -0.24    -0.26  -0.19   0.27
    26   8     0.00  -0.01   0.01    -0.04  -0.01  -0.01    -0.19  -0.01  -0.07
    27   1     0.01   0.10   0.02    -0.06   0.15   0.01    -0.38   0.40  -0.06
    28   8     0.00  -0.02   0.02     0.01  -0.03   0.05     0.07  -0.08   0.21
                     31                     32                     33
                      A                      A                      A
 Frequencies --    788.4549               795.4037               855.3043
 Red. masses --      4.2400                 4.3895                 2.3105
 Frc consts  --      1.5530                 1.6362                 0.9958
 IR Inten    --     76.5783                 7.0186                27.7890
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.05  -0.02    -0.15   0.34  -0.10     0.00   0.01   0.01
     2   6     0.00  -0.01  -0.02    -0.02  -0.09  -0.12     0.00  -0.01  -0.01
     3   6     0.01  -0.01   0.00     0.06  -0.04  -0.01    -0.01   0.00   0.00
     4   1    -0.03   0.04   0.01    -0.25   0.26   0.04    -0.02   0.02   0.00
     5   1     0.06  -0.02   0.04     0.39  -0.11   0.26     0.02   0.00   0.01
     6   1     0.01   0.01   0.02     0.04   0.09   0.16    -0.02   0.02   0.00
     7   7    -0.01  -0.01   0.01    -0.06  -0.02   0.09     0.00   0.00   0.00
     8   1     0.03  -0.03   0.04     0.19  -0.20   0.22     0.02  -0.01   0.01
     9   1     0.02   0.01   0.01     0.17   0.03   0.13     0.02   0.01   0.00
    10   1    -0.02  -0.01   0.02    -0.16  -0.06   0.02     0.00   0.00   0.00
    11   8     0.03   0.00  -0.01     0.18   0.01  -0.05    -0.01  -0.01   0.00
    12   1     0.02  -0.03   0.04     0.09  -0.18   0.24     0.00   0.00  -0.02
    13   8    -0.01  -0.02   0.01    -0.10  -0.15   0.11     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.04   0.39   0.19    -0.01  -0.06  -0.03     0.06   0.12  -0.09
    17   6     0.00   0.00   0.02     0.01   0.00  -0.01    -0.14  -0.10   0.09
    18   6     0.03  -0.14  -0.07     0.00   0.01   0.01    -0.07   0.07   0.08
    19   1     0.06   0.16  -0.03    -0.01  -0.04   0.00     0.04   0.54   0.17
    20   1     0.10  -0.25  -0.27    -0.02   0.04   0.05     0.14  -0.23  -0.25
    21   1     0.10  -0.13  -0.19    -0.02   0.01   0.03     0.09   0.25  -0.03
    22   7    -0.04   0.03  -0.02     0.00   0.00   0.02     0.07  -0.03   0.02
    23   1     0.02  -0.11  -0.34     0.00   0.02   0.04    -0.01  -0.30  -0.07
    24   1    -0.02   0.03   0.00     0.02   0.00  -0.05     0.24  -0.05  -0.01
    25   1    -0.01   0.06  -0.04    -0.02  -0.05   0.04     0.15  -0.04   0.01
    26   8     0.06  -0.13   0.00    -0.02   0.02   0.00    -0.08  -0.01  -0.03
    27   1     0.46   0.32   0.14    -0.09  -0.04  -0.03    -0.41   0.12  -0.08
    28   8    -0.14  -0.08  -0.05     0.03   0.01   0.02     0.12  -0.05  -0.02
                     34                     35                     36
                      A                      A                      A
 Frequencies --    871.7770               970.9700               979.7695
 Red. masses --      3.1509                 2.1691                 2.2140
 Frc consts  --      1.4109                 1.2049                 1.2522
 IR Inten    --      4.8991                12.5507                22.8110
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.13   0.18     0.01   0.00   0.01     0.02   0.02   0.06
     2   6     0.01  -0.15  -0.09     0.00   0.02  -0.04    -0.02   0.08  -0.15
     3   6    -0.13   0.01  -0.07     0.04   0.01  -0.01     0.13   0.03  -0.06
     4   1    -0.41   0.32  -0.03    -0.09  -0.01   0.00    -0.37  -0.03  -0.01
     5   1     0.28  -0.04   0.18    -0.05  -0.02   0.03    -0.18  -0.07   0.12
     6   1    -0.26   0.26   0.07     0.15  -0.10   0.06     0.56  -0.36   0.25
     7   7     0.09   0.05  -0.03    -0.04  -0.02   0.01    -0.13  -0.08   0.06
     8   1     0.28  -0.19   0.07    -0.05   0.03  -0.07    -0.19   0.11  -0.25
     9   1     0.25   0.14  -0.03     0.03   0.00   0.03     0.04  -0.03   0.10
    10   1    -0.03   0.02  -0.01     0.01   0.00   0.04    -0.02  -0.04   0.09
    11   8    -0.13  -0.09   0.05    -0.02  -0.01   0.01    -0.05  -0.03   0.03
    12   1     0.03  -0.03  -0.30     0.00   0.00  -0.03     0.01   0.01  -0.12
    13   8     0.17   0.04  -0.05     0.02   0.01   0.00     0.07   0.03   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.01   0.01     0.02  -0.01  -0.05    -0.01   0.00   0.01
    17   6     0.01   0.01  -0.01     0.03   0.03   0.18    -0.01  -0.01  -0.05
    18   6     0.01  -0.01  -0.01     0.09  -0.13   0.03    -0.03   0.04  -0.01
    19   1     0.00  -0.05  -0.02    -0.20   0.21   0.02     0.06  -0.07  -0.01
    20   1    -0.01   0.02   0.02    -0.12   0.12  -0.08     0.03  -0.03   0.03
    21   1    -0.01  -0.02   0.00     0.05  -0.58  -0.37    -0.02   0.16   0.11
    22   7    -0.01   0.00   0.00    -0.12   0.07  -0.05     0.03  -0.02   0.02
    23   1     0.00   0.03   0.01    -0.04   0.15   0.34     0.01  -0.04  -0.10
    24   1    -0.01   0.00  -0.02    -0.11   0.07  -0.09     0.04  -0.02   0.01
    25   1     0.00  -0.01   0.01     0.13   0.04  -0.09    -0.02  -0.02   0.03
    26   8     0.01   0.00   0.00    -0.03   0.01  -0.03     0.01   0.00   0.01
    27   1     0.03  -0.01   0.01    -0.21   0.05  -0.06     0.06  -0.01   0.02
    28   8    -0.01   0.00   0.00     0.07   0.00  -0.02    -0.02   0.00   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1080.9810              1087.6784              1101.8559
 Red. masses --      1.6025                 1.7143                 1.4042
 Frc consts  --      1.1033                 1.1949                 1.0045
 IR Inten    --      3.0707                 4.7094                23.8801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.07  -0.02     0.02  -0.06  -0.01     0.00   0.01   0.00
     2   6     0.06   0.07   0.04     0.05   0.07   0.03     0.02  -0.03   0.02
     3   6    -0.03  -0.02  -0.08    -0.02  -0.03  -0.06    -0.01   0.04  -0.01
     4   1    -0.32   0.26  -0.04    -0.25   0.23  -0.03    -0.08  -0.04  -0.01
     5   1     0.24  -0.09   0.18     0.23  -0.08   0.15    -0.14   0.02  -0.01
     6   1    -0.02   0.11   0.15    -0.04   0.11   0.13     0.09  -0.07   0.02
     7   7    -0.03  -0.02   0.03    -0.04  -0.03   0.02     0.02   0.01   0.00
     8   1     0.38   0.04   0.15     0.34   0.04   0.14    -0.06  -0.04   0.04
     9   1    -0.28  -0.18   0.04    -0.18  -0.13   0.03    -0.07   0.04  -0.04
    10   1     0.08  -0.01  -0.07     0.12   0.01  -0.02    -0.21  -0.07  -0.04
    11   8     0.01   0.01  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    12   1    -0.02   0.00   0.04    -0.02   0.00   0.04     0.00   0.00   0.01
    13   8    -0.02   0.01   0.00    -0.02   0.01  -0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00   0.01     0.01  -0.01  -0.01    -0.02  -0.07  -0.01
    17   6     0.05  -0.09  -0.06    -0.05   0.12   0.07     0.11   0.05  -0.02
    18   6     0.03   0.06   0.07    -0.05  -0.08  -0.08    -0.06  -0.04   0.06
    19   1    -0.13   0.22   0.07     0.16  -0.21  -0.06     0.07   0.40   0.15
    20   1    -0.10   0.22   0.01     0.13  -0.30  -0.05     0.11  -0.30  -0.27
    21   1     0.01  -0.16  -0.12     0.00   0.21   0.13     0.12   0.13  -0.11
    22   7    -0.03   0.01  -0.03     0.05  -0.01   0.02    -0.02   0.02  -0.02
    23   1     0.02  -0.07  -0.13     0.02   0.06   0.17     0.30  -0.24  -0.21
    24   1     0.18  -0.01   0.06    -0.32   0.03  -0.02    -0.46   0.08   0.04
    25   1    -0.31   0.14  -0.03     0.30  -0.16   0.03    -0.15  -0.07   0.04
    26   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.00
    27   1     0.06  -0.02   0.01    -0.07   0.03  -0.02     0.07   0.00   0.01
    28   8    -0.01   0.00   0.01     0.02   0.00  -0.01    -0.01   0.01   0.02
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1108.5650              1173.9609              1187.8372
 Red. masses --      1.5178                 2.2739                 2.5046
 Frc consts  --      1.0989                 1.8464                 2.0821
 IR Inten    --     96.5997               374.4425                47.4989
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01    -0.01   0.02  -0.02     0.01  -0.03   0.01
     2   6    -0.10   0.07  -0.07     0.21   0.01  -0.03    -0.14  -0.01   0.05
     3   6     0.04  -0.11   0.05    -0.08   0.06   0.04     0.06  -0.03  -0.04
     4   1     0.31   0.04   0.04     0.15  -0.07   0.01    -0.17   0.07  -0.01
     5   1     0.38  -0.04  -0.02    -0.23   0.13  -0.17     0.15  -0.11   0.15
     6   1    -0.24   0.18  -0.10    -0.12   0.01  -0.11     0.12  -0.02   0.12
     7   7    -0.05  -0.01  -0.01    -0.11  -0.07  -0.01     0.08   0.05  -0.01
     8   1     0.03   0.12  -0.19     0.30  -0.01   0.05    -0.23  -0.03   0.08
     9   1     0.19  -0.09   0.10     0.41   0.07   0.09    -0.19   0.01  -0.08
    10   1     0.59   0.21   0.08     0.07   0.03   0.22    -0.08  -0.02  -0.11
    11   8    -0.01  -0.01   0.01    -0.01  -0.01   0.02     0.01   0.01  -0.02
    12   1     0.02   0.01  -0.06    -0.03  -0.02   0.06     0.01   0.01  -0.02
    13   8     0.02   0.01   0.01    -0.01  -0.01  -0.01     0.00   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.03   0.00     0.01   0.00   0.02     0.02   0.05   0.03
    17   6     0.05   0.01  -0.01     0.11  -0.06   0.02     0.15  -0.13   0.09
    18   6    -0.02   0.00   0.03    -0.03   0.04  -0.02    -0.04   0.08  -0.07
    19   1     0.03   0.15   0.06     0.10  -0.10  -0.02     0.16  -0.30  -0.08
    20   1     0.04  -0.09  -0.09     0.04  -0.04   0.07     0.06   0.00   0.22
    21   1     0.04   0.05  -0.04    -0.02   0.18   0.11    -0.09   0.30   0.26
    22   7    -0.02   0.01   0.00    -0.11   0.02   0.01    -0.13   0.03  -0.03
    23   1     0.12  -0.10  -0.12     0.15  -0.13  -0.09     0.28  -0.28   0.22
    24   1    -0.11   0.02  -0.01     0.21  -0.02  -0.22    -0.04   0.03  -0.14
    25   1    -0.02  -0.02   0.00     0.40   0.01  -0.09     0.20   0.01  -0.09
    26   8     0.00   0.00   0.00    -0.04   0.01  -0.02    -0.06   0.01  -0.03
    27   1     0.04   0.00   0.01     0.11  -0.02   0.01     0.11  -0.02   0.00
    28   8    -0.01   0.01   0.01     0.01   0.00   0.00     0.04  -0.01  -0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1203.4140              1244.2229              1262.1957
 Red. masses --      1.3665                 1.2762                 1.7465
 Frc consts  --      1.1660                 1.1641                 1.6393
 IR Inten    --     89.7567                72.5116               166.4911
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.00     0.01  -0.04   0.00    -0.01   0.00   0.02
     2   6    -0.06   0.00   0.05    -0.03  -0.02   0.08     0.00   0.00   0.00
     3   6     0.03  -0.01  -0.04     0.01   0.02  -0.04     0.00   0.00   0.00
     4   1    -0.13   0.05  -0.02    -0.14   0.03  -0.02    -0.03  -0.01   0.00
     5   1     0.05  -0.06   0.10    -0.05  -0.04   0.10    -0.01   0.00   0.00
     6   1     0.09  -0.02   0.09     0.15  -0.06   0.13    -0.01   0.00  -0.01
     7   7     0.02   0.02  -0.02    -0.04   0.01  -0.07     0.00   0.00   0.00
     8   1    -0.12  -0.04   0.15    -0.08  -0.13   0.37     0.03   0.01  -0.04
     9   1     0.08   0.07  -0.03     0.63   0.16   0.06    -0.04  -0.02   0.00
    10   1    -0.01   0.02   0.02     0.25   0.16   0.24     0.01   0.00  -0.01
    11   8     0.01   0.01  -0.02     0.00   0.01  -0.03     0.02   0.01   0.02
    12   1    -0.01   0.00   0.02    -0.10  -0.06   0.20     0.15   0.09  -0.28
    13   8    -0.01   0.00   0.00     0.00   0.01   0.00    -0.03  -0.01  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01  -0.05  -0.01     0.00   0.01   0.00    -0.04   0.02  -0.05
    17   6     0.00   0.08  -0.05    -0.01  -0.02  -0.01     0.04  -0.02   0.00
    18   6    -0.01  -0.03   0.03     0.01   0.01   0.00    -0.01   0.01  -0.01
    19   1     0.00   0.14   0.05    -0.03   0.00  -0.01     0.03  -0.01   0.00
    20   1     0.01  -0.08  -0.14    -0.02   0.05   0.03     0.00   0.00   0.03
    21   1     0.06  -0.04  -0.11    -0.01  -0.03   0.00     0.00   0.06   0.03
    22   7    -0.05  -0.01   0.05     0.03   0.01  -0.01    -0.04   0.00   0.01
    23   1    -0.10   0.13  -0.39     0.02  -0.05   0.08     0.14  -0.11   0.10
    24   1     0.50  -0.09  -0.22    -0.20   0.03   0.06     0.07  -0.01  -0.07
    25   1     0.54   0.05  -0.09    -0.18  -0.05   0.05     0.12   0.01  -0.03
    26   8     0.00   0.01   0.01     0.02  -0.01   0.00     0.17  -0.03   0.00
    27   1     0.08  -0.01   0.02    -0.10   0.02  -0.02    -0.85   0.16  -0.15
    28   8    -0.02   0.01   0.02    -0.01   0.00   0.00    -0.10   0.01   0.03
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1263.6456              1317.0072              1324.7878
 Red. masses --      1.3641                 1.3455                 1.2653
 Frc consts  --      1.2833                 1.3751                 1.3084
 IR Inten    --    188.6698                28.0605                22.2478
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.05    -0.02   0.01   0.02     0.02  -0.01  -0.02
     2   6     0.00   0.02  -0.03    -0.02  -0.10   0.02     0.02   0.08  -0.01
     3   6    -0.01  -0.02   0.01     0.00   0.06   0.00     0.00  -0.05   0.00
     4   1     0.12   0.04   0.00    -0.04  -0.12  -0.01     0.03   0.09   0.00
     5   1     0.08   0.00  -0.02    -0.18   0.04  -0.01     0.14  -0.04   0.01
     6   1    -0.04   0.03   0.01     0.14  -0.13   0.00    -0.10   0.10   0.01
     7   7     0.01  -0.01   0.02    -0.02   0.04   0.00     0.01  -0.03   0.00
     8   1    -0.07   0.02  -0.01     0.27  -0.04  -0.12    -0.24   0.01   0.15
     9   1    -0.10   0.01  -0.02    -0.20  -0.22   0.08     0.25   0.19  -0.04
    10   1    -0.15  -0.07  -0.04     0.45   0.17  -0.09    -0.33  -0.11   0.10
    11   8    -0.07  -0.02  -0.04     0.01   0.00  -0.03    -0.01   0.00   0.02
    12   1    -0.43  -0.26   0.77    -0.07  -0.05   0.14     0.05   0.04  -0.11
    13   8     0.09   0.03   0.03     0.01   0.00   0.00    -0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00  -0.01    -0.01   0.01   0.00    -0.01   0.02   0.00
    17   6     0.01   0.00   0.00     0.06   0.03   0.01     0.06   0.02  -0.01
    18   6     0.00   0.00   0.00    -0.06  -0.03   0.00    -0.06  -0.03   0.00
    19   1     0.01   0.00   0.00     0.10   0.05   0.04     0.10   0.08   0.05
    20   1     0.00  -0.01   0.00     0.06  -0.18  -0.07     0.06  -0.20  -0.09
    21   1     0.00   0.02   0.01     0.03   0.15   0.01     0.04   0.16   0.00
    22   7    -0.01   0.00   0.00    -0.02  -0.03  -0.02    -0.01  -0.03  -0.02
    23   1     0.03  -0.02   0.02    -0.06   0.26   0.29    -0.10   0.32   0.39
    24   1     0.04  -0.01  -0.02     0.33  -0.06   0.05     0.30  -0.06   0.06
    25   1     0.04   0.01  -0.01    -0.24   0.17  -0.05    -0.34   0.17  -0.03
    26   8     0.04  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.21   0.04  -0.04     0.00   0.00   0.00     0.02  -0.01   0.01
    28   8    -0.03   0.00   0.01     0.01   0.00   0.00     0.01   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1373.2496              1392.2843              1421.5851
 Red. masses --      1.5619                 1.6064                 1.3576
 Frc consts  --      1.7354                 1.8347                 1.6164
 IR Inten    --     69.8711                38.1391                20.9552
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.03  -0.09     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6    -0.11   0.03  -0.10     0.01   0.00   0.00    -0.01   0.00   0.00
     3   6     0.02   0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.11  -0.18   0.04     0.00   0.01   0.00     0.00  -0.01   0.00
     5   1    -0.06   0.08  -0.07     0.01   0.00   0.00    -0.01   0.00   0.00
     6   1     0.09  -0.14  -0.13     0.00   0.01   0.01     0.00   0.00   0.00
     7   7     0.02   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.55  -0.24   0.67    -0.06  -0.01   0.03     0.04   0.01  -0.03
     9   1    -0.05   0.06  -0.03     0.04   0.00   0.01    -0.03   0.00  -0.01
    10   1    -0.08  -0.05  -0.06     0.00   0.01   0.01    -0.01  -0.01  -0.01
    11   8    -0.04  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.03   0.03  -0.12     0.00   0.00  -0.01     0.00   0.00   0.01
    13   8     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.05  -0.07   0.09     0.02   0.00   0.04
    17   6     0.00   0.00   0.00     0.03   0.04   0.16     0.07  -0.13  -0.02
    18   6     0.00   0.00   0.00     0.00   0.01  -0.05    -0.04   0.00   0.02
    19   1     0.00   0.00   0.00     0.07  -0.14  -0.05     0.08   0.10   0.06
    20   1     0.00   0.00   0.00     0.09  -0.08   0.11     0.00  -0.05   0.00
    21   1     0.00   0.00   0.00    -0.09  -0.04   0.08     0.03   0.08  -0.03
    22   7     0.00   0.00   0.00     0.02  -0.01  -0.05     0.03   0.05   0.00
    23   1     0.00   0.00  -0.01    -0.12   0.03  -0.71    -0.54   0.62  -0.15
    24   1     0.00   0.00   0.00     0.20  -0.03   0.15    -0.35   0.09  -0.06
    25   1     0.00   0.00   0.00    -0.40   0.11  -0.02     0.22  -0.15   0.04
    26   8     0.00   0.00   0.00    -0.02   0.02  -0.06     0.00   0.00  -0.02
    27   1    -0.01   0.00   0.00    -0.32   0.08  -0.10    -0.14   0.02  -0.04
    28   8     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.01   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1440.7605              1470.1352              1485.6456
 Red. masses --      1.7587                 1.2479                 1.2789
 Frc consts  --      2.1510                 1.5891                 1.6630
 IR Inten    --    262.2349                 6.4001                39.3419
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.05   0.16     0.00   0.00   0.00     0.02   0.03  -0.06
     2   6    -0.10   0.05   0.00     0.00   0.00   0.00    -0.02   0.00   0.06
     3   6     0.03   0.00   0.02     0.00   0.00   0.00    -0.10   0.05  -0.05
     4   1    -0.01  -0.02   0.03     0.00   0.00   0.00     0.47  -0.27  -0.10
     5   1    -0.10   0.02  -0.04     0.00   0.00   0.00     0.38  -0.08   0.37
     6   1    -0.03   0.04  -0.06     0.00   0.00   0.00     0.28  -0.22   0.31
     7   7     0.02  -0.06  -0.02     0.00   0.00   0.00     0.01  -0.02  -0.01
     8   1     0.67   0.20  -0.32     0.00   0.00   0.00     0.19   0.13  -0.26
     9   1     0.27   0.24  -0.10     0.00   0.00   0.00     0.09   0.07  -0.03
    10   1    -0.36  -0.17   0.05     0.00   0.00   0.00    -0.11  -0.05   0.02
    11   8     0.06   0.04  -0.08     0.00   0.00   0.00    -0.02  -0.01   0.03
    12   1    -0.04  -0.03   0.16     0.00   0.00   0.00     0.03   0.03  -0.08
    13   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.02   0.00  -0.04     0.00   0.00   0.00
    17   6     0.00   0.01   0.01     0.01   0.01   0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.03  -0.12  -0.07     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00    -0.10   0.54   0.01     0.00   0.00   0.00
    20   1     0.01  -0.01   0.00    -0.29   0.37   0.30     0.00   0.00   0.00
    21   1    -0.01  -0.01   0.00     0.05   0.42   0.42     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02  -0.02  -0.01    -0.03   0.02  -0.10     0.00   0.00   0.00
    24   1     0.03  -0.01   0.01     0.02   0.00   0.00     0.00   0.00   0.00
    25   1    -0.06   0.02   0.00    -0.02   0.02  -0.01    -0.01   0.00   0.00
    26   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    27   1    -0.01   0.00   0.00     0.07  -0.01   0.02     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1510.5863              1529.1356              1545.8971
 Red. masses --      1.7350                 1.4982                 1.0418
 Frc consts  --      2.3327                 2.0640                 1.4668
 IR Inten    --    101.9770                47.4585                14.9651
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.07   0.15     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.05   0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.09   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.19   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.56   0.15  -0.16     0.01   0.00  -0.01     0.00   0.00   0.00
     6   1     0.24  -0.47  -0.10     0.00  -0.01   0.00     0.00   0.00   0.00
     7   7     0.00   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.27  -0.16   0.35     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.12  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.07   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.05   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.08  -0.03   0.15     0.00   0.00  -0.01
    17   6     0.00   0.00   0.00    -0.02   0.01  -0.05    -0.03   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.04   0.04    -0.04  -0.01  -0.01
    19   1     0.00   0.00   0.00    -0.10  -0.24  -0.02     0.67   0.00   0.13
    20   1     0.00   0.00   0.00    -0.36   0.36  -0.44    -0.14   0.20   0.40
    21   1     0.00   0.00   0.00     0.35   0.43  -0.14     0.23   0.01  -0.49
    22   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    23   1    -0.01   0.01  -0.01     0.09  -0.08   0.15     0.02  -0.07  -0.03
    24   1    -0.01   0.00   0.00     0.01  -0.01  -0.04     0.01   0.00   0.04
    25   1     0.01   0.00   0.00     0.01   0.03  -0.01    -0.01  -0.03   0.01
    26   8     0.00   0.00   0.00    -0.04   0.01  -0.06     0.00   0.00   0.00
    27   1     0.01   0.00   0.00    -0.24   0.05  -0.08     0.02  -0.01   0.01
    28   8     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1552.9514              1560.0794              1565.3750
 Red. masses --      1.1495                 1.1026                 1.7600
 Frc consts  --      1.6333                 1.5811                 2.5410
 IR Inten    --     85.5610                25.3431               140.8952
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.03  -0.05    -0.02  -0.02   0.04     0.00   0.00   0.01
     2   6    -0.03  -0.02   0.06     0.00  -0.01  -0.06     0.00   0.00  -0.01
     3   6    -0.02  -0.03   0.02    -0.01  -0.03  -0.02     0.00   0.00   0.00
     4   1    -0.04   0.59   0.04     0.50   0.32  -0.05     0.03   0.00   0.00
     5   1     0.12   0.24  -0.59    -0.40  -0.05  -0.04    -0.02  -0.01   0.01
     6   1     0.24  -0.31   0.09     0.08   0.25   0.60     0.00   0.02   0.03
     7   7     0.00   0.00  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
     8   1     0.13   0.07  -0.17    -0.01  -0.09   0.16    -0.01  -0.01   0.02
     9   1     0.06   0.03  -0.01    -0.07  -0.03   0.01    -0.02   0.00   0.00
    10   1    -0.04  -0.01   0.02     0.02   0.01  -0.03     0.01   0.00  -0.01
    11   8    -0.02  -0.01   0.02     0.01   0.01  -0.02     0.00   0.00   0.00
    12   1     0.02   0.02  -0.06     0.02   0.02  -0.02     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.11  -0.04   0.17
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.03  -0.12
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
    19   1     0.00   0.01   0.00    -0.01  -0.02   0.00     0.07   0.49   0.06
    20   1     0.01  -0.01   0.01    -0.01   0.01  -0.02     0.21  -0.19   0.46
    21   1    -0.01  -0.01   0.00     0.01   0.01   0.00    -0.25  -0.32   0.15
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
    23   1     0.00   0.00   0.01    -0.01   0.00  -0.01     0.14  -0.08   0.31
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.08
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.03  -0.02
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.02  -0.06
    27   1     0.00   0.00   0.00     0.01   0.00   0.00    -0.23   0.05  -0.08
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.02
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1713.3282              1714.1047              1792.7042
 Red. masses --      1.0956                 1.0960                 8.9309
 Frc consts  --      1.8949                 1.8972                16.9108
 IR Inten    --    149.5822                54.1772              1214.6986
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.02   0.01   0.01     0.21   0.07   0.10
     2   6    -0.01   0.00  -0.01     0.01  -0.01   0.02    -0.01   0.00  -0.03
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.00   0.00    -0.01   0.01   0.00     0.01  -0.02  -0.01
     5   1     0.01   0.00   0.00    -0.02  -0.01   0.00     0.01   0.00   0.01
     6   1     0.00  -0.01   0.00     0.00   0.01   0.01    -0.01   0.00  -0.01
     7   7     0.01   0.01  -0.02    -0.03  -0.03   0.05     0.00   0.00   0.00
     8   1     0.02   0.00   0.00    -0.03   0.00   0.00     0.00   0.00  -0.01
     9   1     0.00  -0.25   0.11     0.02   0.59  -0.26    -0.03  -0.10   0.04
    10   1    -0.12   0.02   0.25     0.29  -0.06  -0.58    -0.04   0.01   0.08
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00  -0.02
    12   1     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.09  -0.06   0.18
    13   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.12  -0.04  -0.06
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.03   0.00   0.00     0.01   0.00   0.00     0.58  -0.04  -0.30
    17   6     0.01   0.01  -0.02     0.00   0.00  -0.01    -0.03  -0.01   0.07
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    19   1    -0.03   0.02   0.00    -0.01   0.01   0.00    -0.01  -0.08   0.00
    20   1     0.00  -0.01  -0.02     0.00   0.00  -0.01     0.02  -0.02  -0.05
    21   1    -0.01   0.01   0.02     0.00   0.00   0.01     0.00   0.01   0.00
    22   7    -0.03   0.03  -0.05    -0.01   0.01  -0.02     0.01  -0.01   0.00
    23   1     0.03   0.01   0.05     0.01   0.00   0.02    -0.03   0.02   0.15
    24   1     0.26   0.03   0.60     0.11   0.01   0.25    -0.08  -0.01  -0.19
    25   1     0.12  -0.60   0.17     0.04  -0.25   0.08    -0.12   0.22  -0.07
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.01   0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.35  -0.07   0.08
    28   8    -0.01   0.00   0.01    -0.01   0.00   0.00    -0.33   0.02   0.17
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1818.0621              3152.1952              3152.8433
 Red. masses --      8.6587                 1.0368                 1.0354
 Frc consts  --     16.8625                 6.0698                 6.0642
 IR Inten    --    313.8393                10.2047                11.0826
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.56   0.18   0.26     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.03   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.04  -0.02   0.00     0.00   0.00   0.00
     4   1     0.01  -0.04  -0.01    -0.04   0.02  -0.48     0.00   0.00   0.01
     5   1     0.02  -0.01   0.03    -0.05   0.60   0.24     0.00  -0.02  -0.01
     6   1    -0.02   0.01  -0.03    -0.43  -0.33   0.20     0.01   0.01  -0.01
     7   7     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.01  -0.04     0.00  -0.05  -0.02     0.00   0.00   0.00
     9   1    -0.07  -0.19   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.09   0.01   0.15     0.00   0.01   0.00     0.00   0.00   0.00
    11   8    -0.05  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.22  -0.14   0.42     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.32  -0.10  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.22   0.02   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.04  -0.03
    19   1     0.00   0.02   0.00     0.00   0.00   0.02    -0.11  -0.09   0.57
    20   1    -0.01   0.01   0.02     0.01   0.01   0.00     0.50   0.39  -0.07
    21   1     0.00  -0.01   0.00    -0.01   0.01  -0.01    -0.39   0.20  -0.20
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01  -0.01  -0.06     0.00   0.00   0.00    -0.02  -0.02   0.00
    24   1     0.03   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.05  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.03   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.13   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.13  -0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3175.6562              3197.5853              3230.7840
 Red. masses --      1.0850                 1.0871                 1.1042
 Frc consts  --      6.4471                 6.5489                 6.7905
 IR Inten    --      4.4203                 4.2492                20.0577
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.08  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
     3   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.04  -0.08   0.02
     4   1     0.00   0.01  -0.07     0.00   0.00   0.00    -0.02  -0.01  -0.15
     5   1     0.00  -0.05  -0.02     0.00   0.00   0.00    -0.06   0.54   0.23
     6   1    -0.07  -0.06   0.04     0.00   0.00   0.00     0.59   0.44  -0.28
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.04   0.92   0.35     0.00   0.00   0.00    -0.01   0.10   0.04
     9   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.06  -0.05   0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.02  -0.02   0.13     0.00   0.00   0.00
    20   1     0.00   0.00   0.00    -0.10  -0.07   0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.06   0.03  -0.03     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.76   0.59  -0.14     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3235.5133              3243.7148              3249.7522
 Red. masses --      1.1047                 1.1038                 1.1040
 Frc consts  --      6.8137                 6.8428                 6.8695
 IR Inten    --     12.5670                 7.5390                 8.9297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.02  -0.09     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.08  -0.04   0.85     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.04   0.43   0.16     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.14  -0.11   0.05     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.06   0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.05   0.04  -0.06     0.00   0.00   0.00    -0.07   0.02  -0.05
    19   1    -0.12  -0.10   0.70     0.00   0.00   0.00    -0.07  -0.05   0.32
    20   1    -0.52  -0.41   0.06     0.00   0.00   0.00     0.26   0.21  -0.04
    21   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.70  -0.37   0.36
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.14  -0.11   0.03     0.00   0.00   0.00     0.05   0.04  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3610.0551              3616.4372              3691.3659
 Red. masses --      1.0550                 1.0543                 1.0921
 Frc consts  --      8.1011                 8.1242                 8.7677
 IR Inten    --     43.5095                57.6489               144.0138
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.01  -0.04   0.04     0.00   0.00   0.00     0.01  -0.03  -0.02
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     9   1     0.14  -0.24  -0.43     0.01  -0.01  -0.02    -0.11   0.20   0.39
    10   1    -0.25   0.80  -0.16    -0.01   0.03  -0.01    -0.08   0.25  -0.06
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00  -0.04   0.04    -0.01  -0.05  -0.04
    23   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.00  -0.04   0.00     0.09   0.81  -0.04     0.06   0.47  -0.04
    25   1     0.00   0.01   0.02    -0.10  -0.21  -0.52     0.11   0.24   0.65
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3691.9262              3881.8078              3934.5133
 Red. masses --      1.0916                 1.0656                 1.0674
 Frc consts  --      8.7661                 9.4602                 9.7355
 IR Inten    --     18.0039               265.0234               249.2207
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.02  -0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.18   0.32   0.63     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.13   0.40  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.03
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.85   0.27   0.45
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01   0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.04  -0.29   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.07  -0.15  -0.40     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.01   0.01  -0.06     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.18  -0.14   0.97     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2241.755645716.662485994.40294
           X            0.99999  -0.00462   0.00242
           Y            0.00451   0.99901   0.04436
           Z           -0.00263  -0.04435   0.99901
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03864     0.01515     0.01445
 Rotational constants (GHZ):           0.80506     0.31570     0.30107
 Zero-point vibrational energy     612188.8 (Joules/Mol)
                                  146.31664 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     58.59    67.37    76.59    87.34   130.54
          (Kelvin)            140.93   163.76   190.79   251.30   269.31
                              295.71   313.86   350.71   354.38   384.11
                              416.50   449.31   456.44   553.89   559.59
                              667.09   734.01   769.88   799.20   808.81
                              886.33   906.13   934.66   974.31  1022.81
                             1134.41  1144.41  1230.59  1254.29  1397.01
                             1409.67  1555.29  1564.92  1585.32  1594.98
                             1689.07  1709.03  1731.44  1790.16  1816.02
                             1818.10  1894.88  1906.07  1975.80  2003.18
                             2045.34  2072.93  2115.19  2137.51  2173.39
                             2200.08  2224.20  2234.35  2244.60  2252.22
                             2465.09  2466.21  2579.30  2615.78  4535.30
                             4536.23  4569.06  4600.61  4648.37  4655.18
                             4666.98  4675.66  5194.06  5203.24  5311.05
                             5311.85  5585.05  5660.88
 
 Zero-point correction=                           0.233170 (Hartree/Particle)
 Thermal correction to Energy=                    0.250164
 Thermal correction to Enthalpy=                  0.251108
 Thermal correction to Gibbs Free Energy=         0.186537
 Sum of electronic and zero-point Energies=          -2747.355833
 Sum of electronic and thermal Energies=             -2747.338840
 Sum of electronic and thermal Enthalpies=           -2747.337896
 Sum of electronic and thermal Free Energies=        -2747.402466
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.980             59.707            135.900
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.707
 Vibrational            155.203             53.746             59.072
 Vibration     1          0.594              1.981              5.224
 Vibration     2          0.595              1.979              4.947
 Vibration     3          0.596              1.976              4.693
 Vibration     4          0.597              1.973              4.434
 Vibration     5          0.602              1.956              3.644
 Vibration     6          0.603              1.951              3.495
 Vibration     7          0.607              1.938              3.203
 Vibration     8          0.613              1.921              2.908
 Vibration     9          0.627              1.874              2.385
 Vibration    10          0.632              1.857              2.256
 Vibration    11          0.640              1.832              2.083
 Vibration    12          0.646              1.813              1.974
 Vibration    13          0.659              1.773              1.775
 Vibration    14          0.661              1.769              1.757
 Vibration    15          0.672              1.734              1.616
 Vibration    16          0.686              1.693              1.477
 Vibration    17          0.701              1.650              1.350
 Vibration    18          0.704              1.641              1.324
 Vibration    19          0.754              1.502              1.020
 Vibration    20          0.757              1.494              1.004
 Vibration    21          0.821              1.331              0.756
 Vibration    22          0.865              1.227              0.633
 Vibration    23          0.890              1.172              0.576
 Vibration    24          0.911              1.128              0.533
 Vibration    25          0.918              1.113              0.520
 Vibration    26          0.976              0.998              0.423
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.158167D-85        -85.800885       -197.563838
 Total V=0       0.281726D+22         21.449827         49.390051
 Vib (Bot)       0.139861-100       -100.854304       -232.225616
 Vib (Bot)    1  0.508095D+01          0.705945          1.625498
 Vib (Bot)    2  0.441594D+01          0.645024          1.485222
 Vib (Bot)    3  0.388201D+01          0.589057          1.356354
 Vib (Bot)    4  0.340163D+01          0.531687          1.224256
 Vib (Bot)    5  0.226581D+01          0.355224          0.817934
 Vib (Bot)    6  0.209605D+01          0.321401          0.740053
 Vib (Bot)    7  0.179802D+01          0.254794          0.586685
 Vib (Bot)    8  0.153635D+01          0.186491          0.429410
 Vib (Bot)    9  0.115200D+01          0.061453          0.141501
 Vib (Bot)   10  0.107033D+01          0.029519          0.067970
 Vib (Bot)   11  0.968064D+00         -0.014096         -0.032457
 Vib (Bot)   12  0.907451D+00         -0.042177         -0.097116
 Vib (Bot)   13  0.803021D+00         -0.095273         -0.219374
 Vib (Bot)   14  0.793772D+00         -0.100304         -0.230959
 Vib (Bot)   15  0.725015D+00         -0.139653         -0.321563
 Vib (Bot)   16  0.660795D+00         -0.179933         -0.414312
 Vib (Bot)   17  0.604701D+00         -0.218459         -0.503021
 Vib (Bot)   18  0.593524D+00         -0.226561         -0.521677
 Vib (Bot)   19  0.468021D+00         -0.329734         -0.759241
 Vib (Bot)   20  0.461950D+00         -0.335405         -0.772299
 Vib (Bot)   21  0.365735D+00         -0.436833         -1.005846
 Vib (Bot)   22  0.319244D+00         -0.495877         -1.141800
 Vib (Bot)   23  0.297458D+00         -0.526574         -1.212481
 Vib (Bot)   24  0.281032D+00         -0.551244         -1.269286
 Vib (Bot)   25  0.275900D+00         -0.559248         -1.287716
 Vib (Bot)   26  0.238386D+00         -0.622719         -1.433863
 Vib (V=0)       0.249120D+07          6.396408         14.728273
 Vib (V=0)    1  0.560549D+01          0.748614          1.723747
 Vib (V=0)    2  0.494416D+01          0.694093          1.598207
 Vib (V=0)    3  0.441408D+01          0.644840          1.484799
 Vib (V=0)    4  0.393818D+01          0.595296          1.370720
 Vib (V=0)    5  0.282033D+01          0.450299          1.036852
 Vib (V=0)    6  0.265486D+01          0.424041          0.976391
 Vib (V=0)    7  0.236624D+01          0.374060          0.861304
 Vib (V=0)    8  0.211567D+01          0.325447          0.749369
 Vib (V=0)    9  0.175583D+01          0.244482          0.562942
 Vib (V=0)   10  0.168136D+01          0.225661          0.519603
 Vib (V=0)   11  0.158956D+01          0.201278          0.463459
 Vib (V=0)   12  0.153608D+01          0.186415          0.429235
 Vib (V=0)   13  0.144596D+01          0.160157          0.368774
 Vib (V=0)   14  0.143812D+01          0.157796          0.363339
 Vib (V=0)   15  0.138071D+01          0.140102          0.322596
 Vib (V=0)   16  0.132864D+01          0.123408          0.284158
 Vib (V=0)   17  0.128464D+01          0.108782          0.250480
 Vib (V=0)   18  0.127606D+01          0.105872          0.243778
 Vib (V=0)   19  0.118487D+01          0.073670          0.169631
 Vib (V=0)   20  0.118073D+01          0.072152          0.166135
 Vib (V=0)   21  0.111949D+01          0.049018          0.112869
 Vib (V=0)   22  0.109323D+01          0.038710          0.089133
 Vib (V=0)   23  0.108179D+01          0.034144          0.078619
 Vib (V=0)   24  0.107357D+01          0.030829          0.070987
 Vib (V=0)   25  0.107107D+01          0.029818          0.068658
 Vib (V=0)   26  0.105392D+01          0.022808          0.052517
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.313751D+07          6.496585         14.958939
 
                                                       Alanine_RR_Cis_Neu_CuCl
                                                             IR Spectrum
 
     3 3    33 33       33333333                                    1111111111111111111111111111                                     
     9 8    66 66       22221111                                    8777555555444433332222111100998877766665555433332222221111       
     3 8    99 11       54339755                                    1911665421874297216640870088877598175316531688118644108731996544 
     5 2    21 60       04618632                                    8343503691601223574243849281012558170062550495729764867534811371 
 
     X X    XX XX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     X X     X                                                      XX XX    X  X     XX   XX          X  X  X                       
     X X                                                            XX          X     XX   X                                         
     X X                                                            XX          X          X                                         
                                                                    XX                     X                                         
                                                                     X                     X                                         
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000889   -0.000000461   -0.000002538
      2        6          -0.000000775   -0.000005515    0.000002068
      3        6          -0.000000193   -0.000009697    0.000001661
      4        1          -0.000000951   -0.000011705    0.000004415
      5        1           0.000001707   -0.000011214   -0.000001279
      6        1          -0.000000819   -0.000009768    0.000001457
      7        7          -0.000000358   -0.000005497    0.000001843
      8        1          -0.000002050   -0.000002784    0.000004668
      9        1          -0.000001697   -0.000005554    0.000005001
     10        1           0.000000483   -0.000008781    0.000000458
     11        8           0.000001804   -0.000000117   -0.000003259
     12        1           0.000002197    0.000000290   -0.000001677
     13        8           0.000001843    0.000001161   -0.000004492
     14       29           0.000001169   -0.000000675   -0.000002478
     15       17           0.000004491   -0.000005823   -0.000008494
     16        6           0.000000943    0.000008192   -0.000003578
     17        6          -0.000000531    0.000004731    0.000000261
     18        6          -0.000002799    0.000007405    0.000004375
     19        1          -0.000003860    0.000005330    0.000006897
     20        1          -0.000003251    0.000007510    0.000005590
     21        1          -0.000002906    0.000011152    0.000004110
     22        7           0.000000093   -0.000000436    0.000000649
     23        1           0.000000019    0.000004718   -0.000001011
     24        1           0.000000876   -0.000002655   -0.000001423
     25        1          -0.000001475   -0.000001593    0.000003727
     26        8           0.000001268    0.000011883   -0.000004780
     27        1           0.000002171    0.000013552   -0.000007226
     28        8           0.000001711    0.000006350   -0.000004945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013552 RMS     0.000004831
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  1 15:15:24 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0106\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\01-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Cis_N
 eu_CuCl\\1,2\C,-2.655233667,-0.3629374104,-1.1401262753\C,-2.856763935
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 \H,-1.4096965054,1.8697001536,0.7852478346\H,-1.7748894126,0.501501903
 1,1.5672827072\O,-3.6476413778,-0.7664913168,-1.8796655335\H,-4.471994
 287,-0.302958871,-1.7166236607\O,-1.5679489879,-0.8960512726,-1.288316
 3475\Cu,-0.0834460055,-0.2127605899,-0.1351949957\Cl,-0.0198390528,-1.
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 I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL.
                                            -- NEWTON (1642-1726), PRINCIPIA
 Job cpu time:       3 days 14 hours 15 minutes 37.3 seconds.
 File lengths (MBytes):  RWF=   1202 Int=      0 D2E=      0 Chk=     24 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  1 15:15:25 2021.
